Start MC Double layer 1 nspec = 2 max = 3 Total cation conc = 1. tomv = 0.0258508392 Volts ----------------------------------------- I work in real units T* = 0.00179522695 q* = 23.6015388 dsi = 1.E-10 ----------------------------------------- zl = 62.9187652 starting xl = 62.9187652 ----------------------------------------- cation mole fraction : 2 1. N( 2) = 300 net charge on left wall /e = -12.3542364 net charge on right wall /e = 12.3542364 net charge on walls /e (starting) = 0. Initial sigma = -0.0736539168 net charge on walls = 0. N( 1) = 300 ----------------------------------------- nimax = 300 max = 500 ntot = 600 max = 1500 ntry = 600 max = 1500 ----------------------------------------- vgc = 1 2.31685491E+11 Cl conc = 1. ----------------------------------------- iter = 1 1 -1.06 -15.8897954 1 Making initial configuration Initial configuration made subr. iterate err = 5.21779554E-09 Total Coulomb = 51.4449133 0.0857415221 Total Polarization = 30.8934948 0.051489158 ________________________________________ ________________________________________ Start equilibration Start simulation ######################################################################## --- Save ----, Iteration: 1 ---- Step: 1------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.02248 Bulk concentration of Na = 1.00770 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.250216697 0.0341241191 -0.216092578 Energies = -0.363973402 0.0262307464 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0616364366 0.0680228693 Na Dipole moment = 0.0615956419 0.0686022702 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.919698 -1.060000 -1.089903 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.89952 0.35531 Na: 0.85950 0.32008 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -271.054897 Pol. potential at left wall /kT = 0.00929011378 Tot. potential at left wall /kT = -271.045607 Ion potential at right wall /kT = 259.208263 Pol. potential at right wall /kT = -0.00720335521 Tot. potential at right wall /kT = 259.20106 ------------------------------------------------------------------------ Potential at left wall /mV = -7006.99655 Potential at right wall /mV = 6700.75113 ________________________________________________________________________ Capacitance of left DL = 0.151362826 Capacitance of right DL = 0.158280584 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.00713572493 Capacitance of right DL [F/m2] = 0.00746185002 ________________________________________________________________________ Adsorption of ion 1 on left wall = -8.99936968 Adsorption of ion 1 on right wall = 12.6139637 Adsorption of ion 2 on left wall = 6.3123869 Adsorption of ion 2 on right wall = 1.5883869 ------------------------------------------------------------------------ net charge in left DL = 15.3117566 -12.3542364 net charge in right DL = -11.0255768 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.728444023 Relative adsorption of ion 1 on right wall = 1.02102333 Relative adsorption of ion 2 on left wall = 0.510949174 Relative adsorption of ion 2 on right wall = 0.12857022 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 2------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.02302 Bulk concentration of Na = 0.99912 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.321009916 0.0296935205 -0.291316395 Energies = -0.420669529 0.023002293 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0583445715 0.0646024833 Na Dipole moment = 0.0581136188 0.0647421632 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.911671 -1.060000 -1.081876 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.90930 0.33027 Na: 0.89165 0.31923 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -194.269018 Pol. potential at left wall /kT = 0.0110938341 Tot. potential at left wall /kT = -194.257925 Ion potential at right wall /kT = 193.217404 Pol. potential at right wall /kT = -0.00811961075 Tot. potential at right wall /kT = 193.209284 ------------------------------------------------------------------------ Potential at left wall /mV = -5022.01716 Potential at right wall /mV = 4994.83204 ________________________________________________________________________ Capacitance of left DL = 0.211189801 Capacitance of right DL = 0.212339233 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.00995615874 Capacitance of right DL [F/m2] = 0.0100103466 ________________________________________________________________________ Adsorption of ion 1 on left wall = -7.52465653 Adsorption of ion 1 on right wall = 10.9840101 Adsorption of ion 2 on left wall = 8.86658681 Adsorption of ion 2 on right wall = 1.52125347 ------------------------------------------------------------------------ net charge in left DL = 16.3912433 -12.3542364 net charge in right DL = -9.46275667 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.609074998 Relative adsorption of ion 1 on right wall = 0.889088549 Relative adsorption of ion 2 on left wall = 0.71769606 Relative adsorption of ion 2 on right wall = 0.123136179 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 3------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.02356 Bulk concentration of Na = 0.99666 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.360039592 0.02766076 -0.332378832 Energies = -0.438005354 0.0220061026 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0565914374 0.0628208742 Na Dipole moment = 0.0565819353 0.0628978467 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.909735 -1.060000 -1.079940 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.90240 0.30627 Na: 0.90396 0.30799 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -166.348248 Pol. potential at left wall /kT = 0.0115251802 Tot. potential at left wall /kT = -166.336723 Ion potential at right wall /kT = 191.841432 Pol. potential at right wall /kT = -0.00841810828 Tot. potential at right wall /kT = 191.833014 ------------------------------------------------------------------------ Potential at left wall /mV = -4300.24182 Potential at right wall /mV = 4959.26201 ________________________________________________________________________ Capacitance of left DL = 0.246637014 Capacitance of right DL = 0.213862224 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.0116272531 Capacitance of right DL [F/m2] = 0.0100821453 ________________________________________________________________________ Adsorption of ion 1 on left wall = -6.46591335 Adsorption of ion 1 on right wall = 9.76830887 Adsorption of ion 2 on left wall = 10.2562354 Adsorption of ion 2 on right wall = 0.844679863 ------------------------------------------------------------------------ net charge in left DL = 16.7221488 -12.3542364 net charge in right DL = -8.92362901 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.523376203 Relative adsorption of ion 1 on right wall = 0.790684955 Relative adsorption of ion 2 on left wall = 0.830179629 Relative adsorption of ion 2 on right wall = 0.068371677 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 4------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.02446 Bulk concentration of Na = 1.00161 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.381994897 0.0262647476 -0.355730149 Energies = -0.461793237 0.021065002 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0553667292 0.0614431951 Na Dipole moment = 0.0554713016 0.0616423797 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.915568 -1.060000 -1.085772 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.90247 0.30733 Na: 0.90618 0.30483 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -31.486229 Pol. potential at left wall /kT = 0.0116626777 Tot. potential at left wall /kT = -31.4745663 Ion potential at right wall /kT = 53.2788817 Pol. potential at right wall /kT = -0.00864407566 Tot. potential at right wall /kT = 53.2702376 ------------------------------------------------------------------------ Potential at left wall /mV = -813.945443 Potential at right wall /mV = 1377.3038 ________________________________________________________________________ Capacitance of left DL = 1.30303427 Capacitance of right DL = 0.770054363 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.0614291786 Capacitance of right DL [F/m2] = 0.0363028113 ________________________________________________________________________ Adsorption of ion 1 on left wall = -7.30519474 Adsorption of ion 1 on right wall = 10.3471386 Adsorption of ion 2 on left wall = 7.66970691 Adsorption of ion 2 on right wall = 1.99604025 ------------------------------------------------------------------------ net charge in left DL = 14.9749017 -12.3542364 net charge in right DL = -8.35109835 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.591310906 Relative adsorption of ion 1 on right wall = 0.837537686 Relative adsorption of ion 2 on left wall = 0.620815941 Relative adsorption of ion 2 on right wall = 0.16156727 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 5------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.02098 Bulk concentration of Na = 1.00871 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.397527833 0.0250793338 -0.372448499 Energies = -0.448216172 0.0213154518 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0545217154 0.0604768696 Na Dipole moment = 0.0543427261 0.0604455571 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.919227 -1.060000 -1.089432 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.90645 0.30823 Na: 0.90110 0.29797 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -3.83604852 Pol. potential at left wall /kT = 0.0117095408 Tot. potential at left wall /kT = -3.82433898 Ion potential at right wall /kT = 26.6785948 Pol. potential at right wall /kT = -0.00927483907 Tot. potential at right wall /kT = 26.6693199 ------------------------------------------------------------------------ Potential at left wall /mV = -99.1650734 Potential at right wall /mV = 689.664063 ________________________________________________________________________ Capacitance of left DL = 10.6952858 Capacitance of right DL = 1.53784844 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.504209782 Capacitance of right DL [F/m2] = 0.0724990654 ________________________________________________________________________ Adsorption of ion 1 on left wall = -7.38979353 Adsorption of ion 1 on right wall = 11.4406065 Adsorption of ion 2 on left wall = 5.84843583 Adsorption of ion 2 on right wall = 1.75963583 ------------------------------------------------------------------------ net charge in left DL = 13.2382294 -12.3542364 net charge in right DL = -9.68097064 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.598158662 Relative adsorption of ion 1 on right wall = 0.926047234 Relative adsorption of ion 2 on left wall = 0.473395168 Relative adsorption of ion 2 on right wall = 0.142431775 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 6------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.01825 Bulk concentration of Na = 1.00867 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.407020502 0.0244545729 -0.382565929 Energies = -0.464265174 0.0217077078 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0539345794 0.0598216527 Na Dipole moment = 0.0540033981 0.0600666869 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.916513 -1.060000 -1.086718 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.90388 0.30734 Na: 0.90352 0.28789 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = 7.50127863 Pol. potential at left wall /kT = 0.0118982076 Tot. potential at left wall /kT = 7.51317684 Ion potential at right wall /kT = 16.0944728 Pol. potential at right wall /kT = -0.00979552389 Tot. potential at right wall /kT = 16.0846773 ------------------------------------------------------------------------ Potential at left wall /mV = 193.914348 Potential at right wall /mV = 416.055629 ________________________________________________________________________ Capacitance of left DL = -5.46941892 Capacitance of right DL = 2.54917547 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = -0.257845799 Capacitance of right DL [F/m2] = 0.120176237 ________________________________________________________________________ Adsorption of ion 1 on left wall = -7.05436404 Adsorption of ion 1 on right wall = 11.895636 Adsorption of ion 2 on left wall = 5.72985841 Adsorption of ion 2 on right wall = 1.88963618 ------------------------------------------------------------------------ net charge in left DL = 12.7842224 -12.3542364 net charge in right DL = -10.0059998 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.571007693 Relative adsorption of ion 1 on right wall = 0.962879093 Relative adsorption of ion 2 on left wall = 0.46379705 Relative adsorption of ion 2 on right wall = 0.15295451 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 7------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.01744 Bulk concentration of Na = 1.00595 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.412332864 0.0240992843 -0.38823358 Energies = -0.450105723 0.0215296219 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0536312227 0.0594795879 Na Dipole moment = 0.053707582 0.0597027018 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.913021 -1.060000 -1.083226 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.90470 0.30273 Na: 0.90554 0.28466 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = 29.5250772 Pol. potential at left wall /kT = 0.0119119508 Tot. potential at left wall /kT = 29.5369892 Ion potential at right wall /kT = -5.23068542 Pol. potential at right wall /kT = -0.00990524517 Tot. potential at right wall /kT = -5.24059066 ------------------------------------------------------------------------ Potential at left wall /mV = 763.248024 Potential at right wall /mV = -135.217608 ________________________________________________________________________ Capacitance of left DL = -1.38958605 Capacitance of right DL = -7.84364419 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = -0.0655095047 Capacitance of right DL [F/m2] = -0.369774328 ________________________________________________________________________ Adsorption of ion 1 on left wall = -6.57339166 Adsorption of ion 1 on right wall = 11.649656 Adsorption of ion 2 on left wall = 6.36516367 Adsorption of ion 2 on right wall = 2.04154462 ------------------------------------------------------------------------ net charge in left DL = 12.9385553 -12.3542364 net charge in right DL = -9.60811134 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.532075916 Relative adsorption of ion 1 on right wall = 0.942968513 Relative adsorption of ion 2 on left wall = 0.515221131 Relative adsorption of ion 2 on right wall = 0.165250571 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 8------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.02145 Bulk concentration of Na = 1.01232 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.417446986 0.0237964805 -0.393650505 Energies = -0.454530902 0.0198108639 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0533117809 0.0590596402 Na Dipole moment = 0.0534307836 0.0593651916 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.923263 -1.060000 -1.093467 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.90159 0.30321 Na: 0.90544 0.28503 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = 60.5285292 Pol. potential at left wall /kT = 0.0119142279 Tot. potential at left wall /kT = 60.5404435 Ion potential at right wall /kT = -32.9400335 Pol. potential at right wall /kT = -0.00961090795 Tot. potential at right wall /kT = -32.9496445 ------------------------------------------------------------------------ Potential at left wall /mV = 1564.71328 Potential at right wall /mV = -851.52751 ________________________________________________________________________ Capacitance of left DL = -0.6778231 Capacitance of right DL = -1.245525 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = -0.0319547362 Capacitance of right DL [F/m2] = -0.058718009 ________________________________________________________________________ Adsorption of ion 1 on left wall = -6.26077127 Adsorption of ion 1 on right wall = 10.1748954 Adsorption of ion 2 on left wall = 6.06496438 Adsorption of ion 2 on right wall = 0.496297709 ------------------------------------------------------------------------ net charge in left DL = 12.3257356 -12.3542364 net charge in right DL = -9.67859768 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.506771204 Relative adsorption of ion 1 on right wall = 0.823595651 Relative adsorption of ion 2 on left wall = 0.490921832 Relative adsorption of ion 2 on right wall = 0.040172269 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 9------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.02137 Bulk concentration of Na = 1.01393 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.420989877 0.0233617184 -0.397628158 Energies = -0.443177536 0.0215889089 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.052836508 0.0585521819 Na Dipole moment = 0.0530465072 0.0589408897 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.924774 -1.060000 -1.094979 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.90368 0.30000 Na: 0.90810 0.28053 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = 108.616671 Pol. potential at left wall /kT = 0.0116950337 Tot. potential at left wall /kT = 108.628366 Ion potential at right wall /kT = -89.546641 Pol. potential at right wall /kT = -0.00976195238 Tot. potential at right wall /kT = -89.556403 ------------------------------------------------------------------------ Potential at left wall /mV = 2807.83209 Potential at right wall /mV = -2314.85582 ________________________________________________________________________ Capacitance of left DL = -0.377728713 Capacitance of right DL = -0.458170567 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = -0.0178073326 Capacitance of right DL [F/m2] = -0.0215996174 ________________________________________________________________________ Adsorption of ion 1 on left wall = -5.63380594 Adsorption of ion 1 on right wall = 9.57004591 Adsorption of ion 2 on left wall = 5.98171683 Adsorption of ion 2 on right wall = 0.113716827 ------------------------------------------------------------------------ net charge in left DL = 11.6155228 -12.3542364 net charge in right DL = -9.45632908 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.456022189 Relative adsorption of ion 1 on right wall = 0.774636779 Relative adsorption of ion 2 on left wall = 0.484183451 Relative adsorption of ion 2 on right wall = 0.00920468276 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 10------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.02418 Bulk concentration of Na = 1.01815 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.423739794 0.0231242729 -0.400615521 Energies = -0.456640242 0.0203692901 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0525983429 0.0583310669 Na Dipole moment = 0.0527690418 0.0586814795 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.931670 -1.060000 -1.101875 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.90385 0.29923 Na: 0.91186 0.28169 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = 106.307513 Pol. potential at left wall /kT = 0.0116670346 Tot. potential at left wall /kT = 106.31918 Ion potential at right wall /kT = -98.8442333 Pol. potential at right wall /kT = -0.00984046516 Tot. potential at right wall /kT = -98.8540737 ------------------------------------------------------------------------ Potential at left wall /mV = 2748.13844 Potential at right wall /mV = -2555.20638 ________________________________________________________________________ Capacitance of left DL = -0.385933543 Capacitance of right DL = -0.415073636 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = -0.0181941344 Capacitance of right DL [F/m2] = -0.019567891 ________________________________________________________________________ Adsorption of ion 1 on left wall = -5.26698666 Adsorption of ion 1 on right wall = 8.39048001 Adsorption of ion 2 on left wall = 6.11252381 Adsorption of ion 2 on right wall = -1.24067619 ------------------------------------------------------------------------ net charge in left DL = 11.3795105 -12.3542364 net charge in right DL = -9.6311562 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.426330408 Relative adsorption of ion 1 on right wall = 0.679158122 Relative adsorption of ion 2 on left wall = 0.494771478 Relative adsorption of ion 2 on right wall = -0.100425162 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 11------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.02286 Bulk concentration of Na = 1.01825 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.426514725 0.0228519325 -0.403662793 Energies = -0.451252624 0.0184331646 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0524009574 0.0581694496 Na Dipole moment = 0.0525663131 0.0584745829 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.930491 -1.060000 -1.100695 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.90474 0.29867 Na: 0.90816 0.28233 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = 98.7356733 Pol. potential at left wall /kT = 0.012015491 Tot. potential at left wall /kT = 98.7476888 Ion potential at right wall /kT = -87.3044051 Pol. potential at right wall /kT = -0.0099408107 Tot. potential at right wall /kT = -87.3143459 ------------------------------------------------------------------------ Potential at left wall /mV = 2552.40001 Potential at right wall /mV = -2256.89214 ________________________________________________________________________ Capacitance of left DL = -0.41553001 Capacitance of right DL = -0.469937746 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = -0.0195894059 Capacitance of right DL [F/m2] = -0.0221543596 ________________________________________________________________________ Adsorption of ion 1 on left wall = -4.30011227 Adsorption of ion 1 on right wall = 7.804615 Adsorption of ion 2 on left wall = 6.9600458 Adsorption of ion 2 on right wall = -2.11910571 ------------------------------------------------------------------------ net charge in left DL = 11.2601581 -12.3542364 net charge in right DL = -9.92372071 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.348067831 Relative adsorption of ion 1 on right wall = 0.631735927 Relative adsorption of ion 2 on left wall = 0.563373208 Relative adsorption of ion 2 on right wall = -0.171528667 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 12------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.02019 Bulk concentration of Na = 1.01789 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.427854568 0.02268743 -0.405167138 Energies = -0.440108836 0.0210483044 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.05230798 0.0580429821 Na Dipole moment = 0.052415095 0.0582640006 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.927512 -1.060000 -1.097717 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.90595 0.29892 Na: 0.90708 0.28102 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = 75.5548164 Pol. potential at left wall /kT = 0.0120507739 Tot. potential at left wall /kT = 75.5668672 Ion potential at right wall /kT = -56.5472566 Pol. potential at right wall /kT = -0.00993819603 Tot. potential at right wall /kT = -56.5571948 ------------------------------------------------------------------------ Potential at left wall /mV = 1953.15541 Potential at right wall /mV = -1461.79404 ________________________________________________________________________ Capacitance of left DL = -0.543018132 Capacitance of right DL = -0.725545991 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = -0.0255996014 Capacitance of right DL [F/m2] = -0.0342045451 ________________________________________________________________________ Adsorption of ion 1 on left wall = -3.92509895 Adsorption of ion 1 on right wall = 8.20445661 Adsorption of ion 2 on left wall = 7.24772285 Adsorption of ion 2 on right wall = -2.30016603 ------------------------------------------------------------------------ net charge in left DL = 11.1728218 -12.3542364 net charge in right DL = -10.5046226 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.317712792 Relative adsorption of ion 1 on right wall = 0.664100663 Relative adsorption of ion 2 on left wall = 0.586658908 Relative adsorption of ion 2 on right wall = -0.186184395 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 13------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.01855 Bulk concentration of Na = 1.01765 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.428918278 0.0225693287 -0.406348949 Energies = -0.465296299 0.0203641849 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0523410951 0.0580633122 Na Dipole moment = 0.0523382986 0.0581384627 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.925670 -1.060000 -1.095874 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.90850 0.29843 Na: 0.90657 0.27953 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = 25.7939726 Pol. potential at left wall /kT = 0.0121174885 Tot. potential at left wall /kT = 25.8060901 Ion potential at right wall /kT = -4.880204 Pol. potential at right wall /kT = -0.0101869247 Tot. potential at right wall /kT = -4.89039092 ------------------------------------------------------------------------ Potential at left wall /mV = 666.795838 Potential at right wall /mV = -126.157369 ________________________________________________________________________ Capacitance of left DL = -1.59059002 Capacitance of right DL = -8.40695088 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = -0.074985471 Capacitance of right DL [F/m2] = -0.396330396 ________________________________________________________________________ Adsorption of ion 1 on left wall = -3.84745694 Adsorption of ion 1 on right wall = 8.60259434 Adsorption of ion 2 on left wall = 7.59151947 Adsorption of ion 2 on right wall = -2.57535233 ------------------------------------------------------------------------ net charge in left DL = 11.4389764 -12.3542364 net charge in right DL = -11.1779467 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.311428146 Relative adsorption of ion 1 on right wall = 0.696327482 Relative adsorption of ion 2 on left wall = 0.614487145 Relative adsorption of ion 2 on right wall = -0.208459045 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 14------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.01914 Bulk concentration of Na = 1.01882 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.430902611 0.0224863459 -0.408416265 Energies = -0.458755193 0.020777107 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0523488506 0.0579983507 Na Dipole moment = 0.0523621459 0.0581410598 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.927393 -1.060000 -1.097598 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.90874 0.29698 Na: 0.91014 0.27797 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -13.7483973 Pol. potential at left wall /kT = 0.0121626843 Tot. potential at left wall /kT = -13.7362346 Ion potential at right wall /kT = 35.6355966 Pol. potential at right wall /kT = -0.0104186655 Tot. potential at right wall /kT = 35.6251779 ------------------------------------------------------------------------ Potential at left wall /mV = -355.407608 Potential at right wall /mV = 921.210077 ________________________________________________________________________ Capacitance of left DL = 2.98417586 Capacitance of right DL = 1.15131047 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.140683539 Capacitance of right DL [F/m2] = 0.0542764362 ________________________________________________________________________ Adsorption of ion 1 on left wall = -3.97851295 Adsorption of ion 1 on right wall = 8.5631061 Adsorption of ion 2 on left wall = 7.74152293 Adsorption of ion 2 on right wall = -3.06361993 ------------------------------------------------------------------------ net charge in left DL = 11.7200359 -12.3542364 net charge in right DL = -11.626726 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.322036329 Relative adsorption of ion 1 on right wall = 0.69313115 Relative adsorption of ion 2 on left wall = 0.626629009 Relative adsorption of ion 2 on right wall = -0.247981326 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 15------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.02194 Bulk concentration of Na = 1.02214 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.43198955 0.0224246581 -0.409564891 Energies = -0.439150256 0.0234161432 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0522885888 0.0578923212 Na Dipole moment = 0.0522834284 0.058027347 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.933394 -1.060000 -1.103599 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.90790 0.29655 Na: 0.90901 0.27728 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -41.2309497 Pol. potential at left wall /kT = 0.012167832 Tot. potential at left wall /kT = -41.2187819 Ion potential at right wall /kT = 69.122314 Pol. potential at right wall /kT = -0.0102920678 Tot. potential at right wall /kT = 69.1120219 ------------------------------------------------------------------------ Potential at left wall /mV = -1065.85465 Potential at right wall /mV = 1786.86982 ________________________________________________________________________ Capacitance of left DL = 0.995068888 Capacitance of right DL = 0.593551242 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.0469107114 Capacitance of right DL [F/m2] = 0.0279818929 ________________________________________________________________________ Adsorption of ion 1 on left wall = -4.58902351 Adsorption of ion 1 on right wall = 8.36182093 Adsorption of ion 2 on left wall = 7.33244015 Adsorption of ion 2 on right wall = -3.61795985 ------------------------------------------------------------------------ net charge in left DL = 11.9214637 -12.3542364 net charge in right DL = -11.9797808 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.371453431 Relative adsorption of ion 1 on right wall = 0.676838345 Relative adsorption of ion 2 on left wall = 0.593516256 Relative adsorption of ion 2 on right wall = -0.292851758 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 16------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.02353 Bulk concentration of Na = 1.02559 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.431476795 0.0225419772 -0.408934818 Energies = -0.419254355 0.0255750809 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0524281948 0.0580600824 Na Dipole moment = 0.0523135466 0.0580268645 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.938328 -1.060000 -1.108532 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.90571 0.29500 Na: 0.90967 0.27525 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -51.400141 Pol. potential at left wall /kT = 0.0120916122 Tot. potential at left wall /kT = -51.3880494 Ion potential at right wall /kT = 81.9488512 Pol. potential at right wall /kT = -0.0102339412 Tot. potential at right wall /kT = 81.9386173 ------------------------------------------------------------------------ Potential at left wall /mV = -1328.73678 Potential at right wall /mV = 2118.44658 ________________________________________________________________________ Capacitance of left DL = 0.798200832 Capacitance of right DL = 0.500649304 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.0376297253 Capacitance of right DL [F/m2] = 0.0236022001 ________________________________________________________________________ Adsorption of ion 1 on left wall = -4.98612943 Adsorption of ion 1 on right wall = 8.29612057 Adsorption of ion 2 on left wall = 6.75216757 Adsorption of ion 2 on right wall = -4.0384991 ------------------------------------------------------------------------ net charge in left DL = 11.738297 -12.3542364 net charge in right DL = -12.3346197 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.403596731 Relative adsorption of ion 1 on right wall = 0.671520301 Relative adsorption of ion 2 on left wall = 0.546546734 Relative adsorption of ion 2 on right wall = -0.326891842 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 17------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.02305 Bulk concentration of Na = 1.02608 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.432740661 0.0225162026 -0.410224458 Energies = -0.451028369 0.0217779856 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0523920267 0.058035388 Na Dipole moment = 0.0522741863 0.0579585086 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.938327 -1.060000 -1.108531 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.90602 0.29491 Na: 0.90776 0.27691 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -55.0920902 Pol. potential at left wall /kT = 0.0119946791 Tot. potential at left wall /kT = -55.0800956 Ion potential at right wall /kT = 82.3257664 Pol. potential at right wall /kT = -0.0102433899 Tot. potential at right wall /kT = 82.315523 ------------------------------------------------------------------------ Potential at left wall /mV = -1424.17677 Potential at right wall /mV = 2128.19015 ________________________________________________________________________ Capacitance of left DL = 0.744710087 Capacitance of right DL = 0.498357162 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.0351080015 Capacitance of right DL [F/m2] = 0.0234941413 ________________________________________________________________________ Adsorption of ion 1 on left wall = -4.901339 Adsorption of ion 1 on right wall = 8.35262178 Adsorption of ion 2 on left wall = 6.72865085 Adsorption of ion 2 on right wall = -4.15636876 ------------------------------------------------------------------------ net charge in left DL = 11.6299899 -12.3542364 net charge in right DL = -12.5089905 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.396733463 Relative adsorption of ion 1 on right wall = 0.67609373 Relative adsorption of ion 2 on left wall = 0.544643199 Relative adsorption of ion 2 on right wall = -0.336432671 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 18------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.02002 Bulk concentration of Na = 1.02375 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.432798066 0.0224424263 -0.41035564 Energies = -0.440638471 0.0188713347 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.052377876 0.0579935653 Na Dipole moment = 0.0521875461 0.0578585147 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.933094 -1.060000 -1.103299 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.90859 0.29303 Na: 0.90945 0.27891 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -63.0749345 Pol. potential at left wall /kT = 0.0119023088 Tot. potential at left wall /kT = -63.0630322 Ion potential at right wall /kT = 87.3873731 Pol. potential at right wall /kT = -0.0103338976 Tot. potential at right wall /kT = 87.3770392 ------------------------------------------------------------------------ Potential at left wall /mV = -1630.53999 Potential at right wall /mV = 2259.03693 ________________________________________________________________________ Capacitance of left DL = 0.650458627 Capacitance of right DL = 0.469491573 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.030664688 Capacitance of right DL [F/m2] = 0.0221333256 ________________________________________________________________________ Adsorption of ion 1 on left wall = -4.34832617 Adsorption of ion 1 on right wall = 8.67671087 Adsorption of ion 2 on left wall = 7.25546599 Adsorption of ion 2 on right wall = -4.00868216 ------------------------------------------------------------------------ net charge in left DL = 11.6037922 -12.3542364 net charge in right DL = -12.685393 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.351970451 Relative adsorption of ion 1 on right wall = 0.702326762 Relative adsorption of ion 2 on left wall = 0.587285668 Relative adsorption of ion 2 on right wall = -0.324478343 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 19------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.01751 Bulk concentration of Na = 1.02179 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.433360767 0.0223151762 -0.41104559 Energies = -0.429871598 0.0214227819 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0522452826 0.0578379656 Na Dipole moment = 0.0520908742 0.0577318156 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.928718 -1.060000 -1.098922 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.90905 0.29259 Na: 0.91076 0.27872 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -76.9707371 Pol. potential at left wall /kT = 0.0118228696 Tot. potential at left wall /kT = -76.9589143 Ion potential at right wall /kT = 99.1864661 Pol. potential at right wall /kT = -0.0103909112 Tot. potential at right wall /kT = 99.1760752 ------------------------------------------------------------------------ Potential at left wall /mV = -1989.75815 Potential at right wall /mV = 2564.05339 ________________________________________________________________________ Capacitance of left DL = 0.533029003 Capacitance of right DL = 0.413641466 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.0251286821 Capacitance of right DL [F/m2] = 0.019500374 ________________________________________________________________________ Adsorption of ion 1 on left wall = -3.97679271 Adsorption of ion 1 on right wall = 9.03197922 Adsorption of ion 2 on left wall = 7.65853677 Adsorption of ion 2 on right wall = -3.8438492 ------------------------------------------------------------------------ net charge in left DL = 11.6353295 -12.3542364 net charge in right DL = -12.8758284 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.321897086 Relative adsorption of ion 1 on right wall = 0.731083566 Relative adsorption of ion 2 on left wall = 0.619911786 Relative adsorption of ion 2 on right wall = -0.311136121 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 20------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.01645 Bulk concentration of Na = 1.02196 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.432959218 0.0222228376 -0.41073638 Energies = -0.417117637 0.0224079591 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0521077328 0.0576701419 Na Dipole moment = 0.052039351 0.0576640669 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.927836 -1.060000 -1.098041 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.90988 0.29245 Na: 0.91165 0.28022 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -88.1926513 Pol. potential at left wall /kT = 0.0116609493 Tot. potential at left wall /kT = -88.1809904 Ion potential at right wall /kT = 108.346968 Pol. potential at right wall /kT = -0.0104687659 Tot. potential at right wall /kT = 108.3365 ------------------------------------------------------------------------ Potential at left wall /mV = -2279.85405 Potential at right wall /mV = 2800.86006 ________________________________________________________________________ Capacitance of left DL = 0.465204693 Capacitance of right DL = 0.378668974 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.0219312285 Capacitance of right DL [F/m2] = 0.0178516595 ________________________________________________________________________ Adsorption of ion 1 on left wall = -3.87613939 Adsorption of ion 1 on right wall = 9.23986061 Adsorption of ion 2 on left wall = 7.67378696 Adsorption of ion 2 on right wall = -3.90794637 ------------------------------------------------------------------------ net charge in left DL = 11.5499264 -12.3542364 net charge in right DL = -13.147807 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.313749815 Relative adsorption of ion 1 on right wall = 0.747910295 Relative adsorption of ion 2 on left wall = 0.621146196 Relative adsorption of ion 2 on right wall = -0.316324396 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 21------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.01701 Bulk concentration of Na = 1.02198 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.433091913 0.0221651636 -0.41092675 Energies = -0.419239729 0.0228029738 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0520091339 0.0575665113 Na Dipole moment = 0.0520111624 0.0576523928 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.928400 -1.060000 -1.098604 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.91097 0.29419 Na: 0.91268 0.28207 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -96.600494 Pol. potential at left wall /kT = 0.0116161918 Tot. potential at left wall /kT = -96.5888779 Ion potential at right wall /kT = 113.948131 Pol. potential at right wall /kT = -0.0105023296 Tot. potential at right wall /kT = 113.937628 ------------------------------------------------------------------------ Potential at left wall /mV = -2497.20384 Potential at right wall /mV = 2945.6548 ________________________________________________________________________ Capacitance of left DL = 0.424714549 Capacitance of right DL = 0.360055361 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.0200223943 Capacitance of right DL [F/m2] = 0.0169741546 ________________________________________________________________________ Adsorption of ion 1 on left wall = -3.93014111 Adsorption of ion 1 on right wall = 9.13284302 Adsorption of ion 2 on left wall = 7.76922031 Adsorption of ion 2 on right wall = -4.00855747 ------------------------------------------------------------------------ net charge in left DL = 11.6993614 -12.3542364 net charge in right DL = -13.1414005 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.318120924 Relative adsorption of ion 1 on right wall = 0.739247874 Relative adsorption of ion 2 on left wall = 0.628870943 Relative adsorption of ion 2 on right wall = -0.324468249 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 22------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.01689 Bulk concentration of Na = 1.02137 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.433681616 0.0221110971 -0.411570519 Energies = -0.456050087 0.0217201505 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0519949912 0.0575272475 Na Dipole moment = 0.0519786492 0.0575946112 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.927687 -1.060000 -1.097892 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.91159 0.29321 Na: 0.91342 0.28246 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -88.4239188 Pol. potential at left wall /kT = 0.0116366915 Tot. potential at left wall /kT = -88.4122821 Ion potential at right wall /kT = 103.599111 Pol. potential at right wall /kT = -0.0105123447 Tot. potential at right wall /kT = 103.588599 ------------------------------------------------------------------------ Potential at left wall /mV = -2285.83251 Potential at right wall /mV = 2678.12396 ________________________________________________________________________ Capacitance of left DL = 0.463987978 Capacitance of right DL = 0.396023044 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.0218738687 Capacitance of right DL [F/m2] = 0.0186697855 ________________________________________________________________________ Adsorption of ion 1 on left wall = -3.8097869 Adsorption of ion 1 on right wall = 9.04687977 Adsorption of ion 2 on left wall = 7.88632651 Adsorption of ion 2 on right wall = -3.94918864 ------------------------------------------------------------------------ net charge in left DL = 11.6961134 -12.3542364 net charge in right DL = -12.9960684 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.308378986 Relative adsorption of ion 1 on right wall = 0.732289674 Relative adsorption of ion 2 on left wall = 0.638349975 Relative adsorption of ion 2 on right wall = -0.319662705 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 23------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.01650 Bulk concentration of Na = 1.02081 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.43486421 0.0220466406 -0.412817569 Energies = -0.451467468 0.021958455 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0519539991 0.0574628117 Na Dipole moment = 0.0518843919 0.057482389 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.926764 -1.060000 -1.096968 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.91117 0.29247 Na: 0.91238 0.28231 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -94.0586158 Pol. potential at left wall /kT = 0.011636308 Tot. potential at left wall /kT = -94.0469795 Ion potential at right wall /kT = 108.511558 Pol. potential at right wall /kT = -0.010435613 Tot. potential at right wall /kT = 108.501122 ------------------------------------------------------------------------ Potential at left wall /mV = -2431.49415 Potential at right wall /mV = 2805.11483 ________________________________________________________________________ Capacitance of left DL = 0.436192208 Capacitance of right DL = 0.378094612 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.0205634877 Capacitance of right DL [F/m2] = 0.0178245823 ________________________________________________________________________ Adsorption of ion 1 on left wall = -3.87520533 Adsorption of ion 1 on right wall = 9.22346133 Adsorption of ion 2 on left wall = 7.89576152 Adsorption of ion 2 on right wall = -3.79693414 ------------------------------------------------------------------------ net charge in left DL = 11.7709669 -12.3542364 net charge in right DL = -13.0203955 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.313674209 Relative adsorption of ion 1 on right wall = 0.746582874 Relative adsorption of ion 2 on left wall = 0.639113681 Relative adsorption of ion 2 on right wall = -0.307338633 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 24------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.01677 Bulk concentration of Na = 1.02110 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.434816329 0.0220390297 -0.412777299 Energies = -0.449647886 0.0208199221 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0519459544 0.0574508572 Na Dipole moment = 0.0518708881 0.0574633238 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.927307 -1.060000 -1.097512 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.91129 0.29237 Na: 0.91265 0.28297 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -102.401782 Pol. potential at left wall /kT = 0.0116451714 Tot. potential at left wall /kT = -102.390137 Ion potential at right wall /kT = 115.640255 Pol. potential at right wall /kT = -0.0104047912 Tot. potential at right wall /kT = 115.62985 ------------------------------------------------------------------------ Potential at left wall /mV = -2647.172 Potential at right wall /mV = 2989.39764 ________________________________________________________________________ Capacitance of left DL = 0.400653528 Capacitance of right DL = 0.354786794 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.0188880813 Capacitance of right DL [F/m2] = 0.0167257776 ________________________________________________________________________ Adsorption of ion 1 on left wall = -4.0399196 Adsorption of ion 1 on right wall = 9.31191373 Adsorption of ion 2 on left wall = 7.79414104 Adsorption of ion 2 on right wall = -3.77963674 ------------------------------------------------------------------------ net charge in left DL = 11.8340606 -12.3542364 net charge in right DL = -13.0915505 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.327006823 Relative adsorption of ion 1 on right wall = 0.753742555 Relative adsorption of ion 2 on left wall = 0.630888124 Relative adsorption of ion 2 on right wall = -0.305938515 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 25------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.01698 Bulk concentration of Na = 1.02130 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.435243935 0.0219937373 -0.413250198 Energies = -0.452322253 0.0179963016 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.051899585 0.0574179864 Na Dipole moment = 0.0518467728 0.0574267904 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.927703 -1.060000 -1.097907 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.91100 0.29269 Na: 0.91347 0.28408 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -110.221486 Pol. potential at left wall /kT = 0.0116505684 Tot. potential at left wall /kT = -110.209835 Ion potential at right wall /kT = 122.690536 Pol. potential at right wall /kT = -0.0104649605 Tot. potential at right wall /kT = 122.680071 ------------------------------------------------------------------------ Potential at left wall /mV = -2849.31791 Potential at right wall /mV = 3171.65331 ________________________________________________________________________ Capacitance of left DL = 0.372229016 Capacitance of right DL = 0.334399349 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.0175480594 Capacitance of right DL [F/m2] = 0.0157646486 ________________________________________________________________________ Adsorption of ion 1 on left wall = -4.16017703 Adsorption of ion 1 on right wall = 9.37118297 Adsorption of ion 2 on left wall = 7.7447759 Adsorption of ion 2 on right wall = -3.78605077 ------------------------------------------------------------------------ net charge in left DL = 11.9049529 -12.3542364 net charge in right DL = -13.1572337 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.336740928 Relative adsorption of ion 1 on right wall = 0.758540038 Relative adsorption of ion 2 on left wall = 0.626892317 Relative adsorption of ion 2 on right wall = -0.306457691 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 26------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.01766 Bulk concentration of Na = 1.02218 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.435696838 0.0219498792 -0.413746959 Energies = -0.445985551 0.0222546236 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0518583576 0.0573716441 Na Dipole moment = 0.0518493005 0.0574327153 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.929233 -1.060000 -1.099438 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.91138 0.29162 Na: 0.91375 0.28433 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -114.562418 Pol. potential at left wall /kT = 0.0115957882 Tot. potential at left wall /kT = -114.550822 Ion potential at right wall /kT = 126.362085 Pol. potential at right wall /kT = -0.0106306842 Tot. potential at right wall /kT = 126.351455 ------------------------------------------------------------------------ Potential at left wall /mV = -2961.53463 Potential at right wall /mV = 3266.56595 ________________________________________________________________________ Capacitance of left DL = 0.358124734 Capacitance of right DL = 0.324683113 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.0168831387 Capacitance of right DL [F/m2] = 0.0153065944 ________________________________________________________________________ Adsorption of ion 1 on left wall = -4.31152455 Adsorption of ion 1 on right wall = 9.32580879 Adsorption of ion 2 on left wall = 7.60262125 Adsorption of ion 2 on right wall = -3.89948131 ------------------------------------------------------------------------ net charge in left DL = 11.9141458 -12.3542364 net charge in right DL = -13.2252901 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.348991585 Relative adsorption of ion 1 on right wall = 0.754867275 Relative adsorption of ion 2 on left wall = 0.615385766 Relative adsorption of ion 2 on right wall = -0.315639201 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 27------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.01841 Bulk concentration of Na = 1.02401 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.4355174 0.0220172929 -0.413500107 Energies = -0.42485617 0.0237173181 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0518884424 0.0574192479 Na Dipole moment = 0.0519477561 0.0575545688 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.931766 -1.060000 -1.101970 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.91041 0.29131 Na: 0.91455 0.28501 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -114.079108 Pol. potential at left wall /kT = 0.0115591118 Tot. potential at left wall /kT = -114.067549 Ion potential at right wall /kT = 125.149632 Pol. potential at right wall /kT = -0.0107102632 Tot. potential at right wall /kT = 125.138921 ------------------------------------------------------------------------ Potential at left wall /mV = -2949.04067 Potential at right wall /mV = 3235.223 ________________________________________________________________________ Capacitance of left DL = 0.359641972 Capacitance of right DL = 0.327828654 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.0169546661 Capacitance of right DL [F/m2] = 0.0154548852 ________________________________________________________________________ Adsorption of ion 1 on left wall = -4.44127427 Adsorption of ion 1 on right wall = 9.23714549 Adsorption of ion 2 on left wall = 7.31193048 Adsorption of ion 2 on right wall = -4.14046458 ------------------------------------------------------------------------ net charge in left DL = 11.7532047 -12.3542364 net charge in right DL = -13.3776101 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.359494032 Relative adsorption of ion 1 on right wall = 0.747690522 Relative adsorption of ion 2 on left wall = 0.591856123 Relative adsorption of ion 2 on right wall = -0.335145325 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 28------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.01740 Bulk concentration of Na = 1.02481 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.435779734 0.0220551162 -0.413724617 Energies = -0.464773464 0.022059191 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0518925024 0.0574518317 Na Dipole moment = 0.0520235796 0.0576572905 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.931556 -1.060000 -1.101761 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.91084 0.29169 Na: 0.91500 0.28475 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -127.108562 Pol. potential at left wall /kT = 0.0115611452 Tot. potential at left wall /kT = -127.097001 Ion potential at right wall /kT = 134.722891 Pol. potential at right wall /kT = -0.0107811349 Tot. potential at right wall /kT = 134.71211 ------------------------------------------------------------------------ Potential at left wall /mV = -3285.863 Potential at right wall /mV = 3482.6998 ________________________________________________________________________ Capacitance of left DL = 0.322776331 Capacitance of right DL = 0.304533512 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.0152167026 Capacitance of right DL [F/m2] = 0.0143566781 ________________________________________________________________________ Adsorption of ion 1 on left wall = -4.41500872 Adsorption of ion 1 on right wall = 9.50341986 Adsorption of ion 2 on left wall = 7.17598104 Adsorption of ion 2 on right wall = -4.23673324 ------------------------------------------------------------------------ net charge in left DL = 11.5909898 -12.3542364 net charge in right DL = -13.7401531 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.357367996 Relative adsorption of ion 1 on right wall = 0.769243807 Relative adsorption of ion 2 on left wall = 0.580851847 Relative adsorption of ion 2 on right wall = -0.342937685 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 29------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.01589 Bulk concentration of Na = 1.02430 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.436606372 0.0220369957 -0.414569377 Energies = -0.469121225 0.0212676338 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0518557609 0.0574251408 Na Dipole moment = 0.0519829093 0.0576269607 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.929561 -1.060000 -1.099766 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.90990 0.29184 Na: 0.91556 0.28403 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -142.569597 Pol. potential at left wall /kT = 0.0114489438 Tot. potential at left wall /kT = -142.558149 Ion potential at right wall /kT = 149.634076 Pol. potential at right wall /kT = -0.0108444303 Tot. potential at right wall /kT = 149.623231 ------------------------------------------------------------------------ Potential at left wall /mV = -3685.54374 Potential at right wall /mV = 3868.16643 ________________________________________________________________________ Capacitance of left DL = 0.287772681 Capacitance of right DL = 0.274186445 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.0135665192 Capacitance of right DL [F/m2] = 0.0129260209 ________________________________________________________________________ Adsorption of ion 1 on left wall = -4.42463852 Adsorption of ion 1 on right wall = 9.95200516 Adsorption of ion 2 on left wall = 7.15442814 Adsorption of ion 2 on right wall = -4.06492818 ------------------------------------------------------------------------ net charge in left DL = 11.5790667 -12.3542364 net charge in right DL = -14.0169333 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.35814747 Relative adsorption of ion 1 on right wall = 0.805554047 Relative adsorption of ion 2 on left wall = 0.579107271 Relative adsorption of ion 2 on right wall = -0.329031115 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 30------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.01458 Bulk concentration of Na = 1.02270 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.437056889 0.0220034315 -0.415053458 Energies = -0.441327607 0.0218386398 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0518244223 0.0573917877 Na Dipole moment = 0.051919356 0.0575574357 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.926714 -1.060000 -1.096919 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.91130 0.29179 Na: 0.91669 0.28497 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -147.602799 Pol. potential at left wall /kT = 0.0113800779 Tot. potential at left wall /kT = -147.591419 Ion potential at right wall /kT = 156.212507 Pol. potential at right wall /kT = -0.0108538087 Tot. potential at right wall /kT = 156.201653 ------------------------------------------------------------------------ Potential at left wall /mV = -3815.65623 Potential at right wall /mV = 4038.22439 ________________________________________________________________________ Capacitance of left DL = 0.277959737 Capacitance of right DL = 0.262639888 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.0131039058 Capacitance of right DL [F/m2] = 0.0123816795 ________________________________________________________________________ Adsorption of ion 1 on left wall = -4.15041029 Adsorption of ion 1 on right wall = 10.0560342 Adsorption of ion 2 on left wall = 7.51391258 Adsorption of ion 2 on right wall = -3.96124298 ------------------------------------------------------------------------ net charge in left DL = 11.6643229 -12.3542364 net charge in right DL = -14.0172771 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.335950369 Relative adsorption of ion 1 on right wall = 0.81397456 Relative adsorption of ion 2 on left wall = 0.608205341 Relative adsorption of ion 2 on right wall = -0.32063843 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 31------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.01395 Bulk concentration of Na = 1.02165 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.43722041 0.0219656954 -0.415254714 Energies = -0.443243155 0.0209593622 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0517694658 0.0573284559 Na Dipole moment = 0.0519060763 0.0575379464 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.925069 -1.060000 -1.095274 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.91242 0.29129 Na: 0.91719 0.28526 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -144.236776 Pol. potential at left wall /kT = 0.0113175703 Tot. potential at left wall /kT = -144.225459 Ion potential at right wall /kT = 150.606887 Pol. potential at right wall /kT = -0.010916992 Tot. potential at right wall /kT = 150.59597 ------------------------------------------------------------------------ Potential at left wall /mV = -3728.64171 Potential at right wall /mV = 3893.31442 ________________________________________________________________________ Capacitance of left DL = 0.284446425 Capacitance of right DL = 0.272415399 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.0134097089 Capacitance of right DL [F/m2] = 0.0128425281 ________________________________________________________________________ Adsorption of ion 1 on left wall = -4.05879866 Adsorption of ion 1 on right wall = 10.1472228 Adsorption of ion 2 on left wall = 7.61454163 Adsorption of ion 2 on right wall = -3.75861966 ------------------------------------------------------------------------ net charge in left DL = 11.6733403 -12.3542364 net charge in right DL = -13.9058425 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.328534967 Relative adsorption of ion 1 on right wall = 0.821355727 Relative adsorption of ion 2 on left wall = 0.616350648 Relative adsorption of ion 2 on right wall = -0.30423731 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 32------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.01380 Bulk concentration of Na = 1.02066 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.437647114 0.021904238 -0.415742876 Energies = -0.470875884 0.0192916061 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0517064727 0.0572639547 Na Dipole moment = 0.0518903007 0.0575204504 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.923950 -1.060000 -1.094154 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.91288 0.28917 Na: 0.91723 0.28506 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -130.933359 Pol. potential at left wall /kT = 0.0113268705 Tot. potential at left wall /kT = -130.922032 Ion potential at right wall /kT = 136.051847 Pol. potential at right wall /kT = -0.0110034234 Tot. potential at right wall /kT = 136.040843 ------------------------------------------------------------------------ Potential at left wall /mV = -3384.73721 Potential at right wall /mV = 3517.05441 ________________________________________________________________________ Capacitance of left DL = 0.313347458 Capacitance of right DL = 0.301558827 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.0147721956 Capacitance of right DL [F/m2] = 0.014216442 ________________________________________________________________________ Adsorption of ion 1 on left wall = -3.99638472 Adsorption of ion 1 on right wall = 10.127032 Adsorption of ion 2 on left wall = 7.67463519 Adsorption of ion 2 on right wall = -3.52986481 ------------------------------------------------------------------------ net charge in left DL = 11.6710199 -12.3542364 net charge in right DL = -13.6568968 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.32348294 Relative adsorption of ion 1 on right wall = 0.819721398 Relative adsorption of ion 2 on left wall = 0.621214855 Relative adsorption of ion 2 on right wall = -0.285721002 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 33------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.01263 Bulk concentration of Na = 1.01990 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.437982143 0.021838176 -0.416143967 Energies = -0.418957558 0.0217584327 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0516531112 0.0572065594 Na Dipole moment = 0.0518559049 0.0574772197 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.922048 -1.060000 -1.092253 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.91458 0.28841 Na: 0.91602 0.28391 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -121.48722 Pol. potential at left wall /kT = 0.0113255903 Tot. potential at left wall /kT = -121.475894 Ion potential at right wall /kT = 125.563452 Pol. potential at right wall /kT = -0.0110762332 Tot. potential at right wall /kT = 125.552376 ------------------------------------------------------------------------ Potential at left wall /mV = -3140.54659 Potential at right wall /mV = 3245.9206 ________________________________________________________________________ Capacitance of left DL = 0.337711533 Capacitance of right DL = 0.326748227 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.0159207955 Capacitance of right DL [F/m2] = 0.0154039504 ________________________________________________________________________ Adsorption of ion 1 on left wall = -3.73279786 Adsorption of ion 1 on right wall = 10.2044547 Adsorption of ion 2 on left wall = 7.78246565 Adsorption of ion 2 on right wall = -3.41866567 ------------------------------------------------------------------------ net charge in left DL = 11.5152635 -12.3542364 net charge in right DL = -13.6231203 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.302147194 Relative adsorption of ion 1 on right wall = 0.825988293 Relative adsorption of ion 2 on left wall = 0.629943072 Relative adsorption of ion 2 on right wall = -0.27672011 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 34------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.01134 Bulk concentration of Na = 1.01832 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.437632505 0.0218535395 -0.415778966 Energies = -0.43667145 0.0218371458 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0516335827 0.0572069496 Na Dipole moment = 0.0518666324 0.0574920033 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.919223 -1.060000 -1.089428 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.91480 0.28905 Na: 0.91554 0.28389 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -118.102788 Pol. potential at left wall /kT = 0.0112642719 Tot. potential at left wall /kT = -118.091524 Ion potential at right wall /kT = 121.327714 Pol. potential at right wall /kT = -0.0110829006 Tot. potential at right wall /kT = 121.316631 ------------------------------------------------------------------------ Potential at left wall /mV = -3053.05619 Potential at right wall /mV = 3136.42323 ________________________________________________________________________ Capacitance of left DL = 0.347389218 Capacitance of right DL = 0.338155511 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.0163770324 Capacitance of right DL [F/m2] = 0.0159417261 ________________________________________________________________________ Adsorption of ion 1 on left wall = -3.47053685 Adsorption of ion 1 on right wall = 10.3168357 Adsorption of ion 2 on left wall = 8.04103711 Adsorption of ion 2 on right wall = -3.22010014 ------------------------------------------------------------------------ net charge in left DL = 11.511574 -12.3542364 net charge in right DL = -13.5369358 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.280918766 Relative adsorption of ion 1 on right wall = 0.835084852 Relative adsorption of ion 2 on left wall = 0.650872853 Relative adsorption of ion 2 on right wall = -0.260647444 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 35------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.00992 Bulk concentration of Na = 1.01678 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.437618358 0.0218673626 -0.415750995 Energies = -0.433740903 0.0234648132 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0516575317 0.0572460809 Na Dipole moment = 0.0518738655 0.0575067441 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.916305 -1.060000 -1.086510 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.91504 0.28840 Na: 0.91579 0.28416 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -117.55154 Pol. potential at left wall /kT = 0.0112105503 Tot. potential at left wall /kT = -117.540329 Ion potential at right wall /kT = 119.243472 Pol. potential at right wall /kT = -0.0111706128 Tot. potential at right wall /kT = 119.232301 ------------------------------------------------------------------------ Potential at left wall /mV = -3038.80595 Potential at right wall /mV = 3082.54381 ________________________________________________________________________ Capacitance of left DL = 0.349018272 Capacitance of right DL = 0.344066092 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.0164538311 Capacitance of right DL [F/m2] = 0.0162203696 ________________________________________________________________________ Adsorption of ion 1 on left wall = -3.20926498 Adsorption of ion 1 on right wall = 10.4656303 Adsorption of ion 2 on left wall = 8.30869145 Adsorption of ion 2 on right wall = -3.03991807 ------------------------------------------------------------------------ net charge in left DL = 11.5179564 -12.3542364 net charge in right DL = -13.5055483 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.259770403 Relative adsorption of ion 1 on right wall = 0.847128863 Relative adsorption of ion 2 on left wall = 0.672537838 Relative adsorption of ion 2 on right wall = -0.246062805 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 36------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.00913 Bulk concentration of Na = 1.01580 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.437525193 0.0218976316 -0.415627562 Energies = -0.437948709 0.0219916976 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0516602945 0.057250482 Na Dipole moment = 0.051930868 0.0575734459 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.914557 -1.060000 -1.084762 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.91421 0.28900 Na: 0.91542 0.28504 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -112.081909 Pol. potential at left wall /kT = 0.0111742466 Tot. potential at left wall /kT = -112.070735 Ion potential at right wall /kT = 111.828009 Pol. potential at right wall /kT = -0.0112090131 Tot. potential at right wall /kT = 111.8168 ------------------------------------------------------------------------ Potential at left wall /mV = -2897.41141 Potential at right wall /mV = 2890.84788 ________________________________________________________________________ Capacitance of left DL = 0.366050469 Capacitance of right DL = 0.366881568 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.017256783 Capacitance of right DL [F/m2] = 0.0172959637 ________________________________________________________________________ Adsorption of ion 1 on left wall = -2.9966722 Adsorption of ion 1 on right wall = 10.4822908 Adsorption of ion 2 on left wall = 8.49182811 Adsorption of ion 2 on right wall = -2.93891263 ------------------------------------------------------------------------ net charge in left DL = 11.4885003 -12.3542364 net charge in right DL = -13.4212034 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.242562316 Relative adsorption of ion 1 on right wall = 0.84847743 Relative adsorption of ion 2 on left wall = 0.687361632 Relative adsorption of ion 2 on right wall = -0.237887031 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 37------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.00913 Bulk concentration of Na = 1.01626 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.437676197 0.0219117852 -0.415764412 Energies = -0.432199659 0.0234688077 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0516838708 0.0572970493 Na Dipole moment = 0.0519397461 0.0575984685 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.915015 -1.060000 -1.085219 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.91518 0.28899 Na: 0.91537 0.28474 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -120.518232 Pol. potential at left wall /kT = 0.0112041464 Tot. potential at left wall /kT = -120.507028 Ion potential at right wall /kT = 121.781938 Pol. potential at right wall /kT = -0.0112238733 Tot. potential at right wall /kT = 121.770714 ------------------------------------------------------------------------ Potential at left wall /mV = -3115.49743 Potential at right wall /mV = 3148.16529 ________________________________________________________________________ Capacitance of left DL = 0.340426794 Capacitance of right DL = 0.336894255 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.0160488015 Capacitance of right DL [F/m2] = 0.0158822664 ________________________________________________________________________ Adsorption of ion 1 on left wall = -3.06928741 Adsorption of ion 1 on right wall = 10.5555414 Adsorption of ion 2 on left wall = 8.43811135 Adsorption of ion 2 on right wall = -3.02059135 ------------------------------------------------------------------------ net charge in left DL = 11.5073988 -12.3542364 net charge in right DL = -13.5761328 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.248440073 Relative adsorption of ion 1 on right wall = 0.854406623 Relative adsorption of ion 2 on left wall = 0.683013588 Relative adsorption of ion 2 on right wall = -0.244498425 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 38------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.00909 Bulk concentration of Na = 1.01708 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.437447754 0.0219704009 -0.415477353 Energies = -0.44071055 0.0236443572 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0517289092 0.0573630999 Na Dipole moment = 0.0520183829 0.0576903214 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.915783 -1.060000 -1.085987 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.91519 0.28828 Na: 0.91609 0.28417 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -127.092395 Pol. potential at left wall /kT = 0.0112212343 Tot. potential at left wall /kT = -127.081174 Ion potential at right wall /kT = 130.214223 Pol. potential at right wall /kT = -0.0112410268 Tot. potential at right wall /kT = 130.202982 ------------------------------------------------------------------------ Potential at left wall /mV = -3285.44507 Potential at right wall /mV = 3366.14694 ________________________________________________________________________ Capacitance of left DL = 0.32281739 Capacitance of right DL = 0.315077987 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.0152186382 Capacitance of right DL [F/m2] = 0.0148537782 ________________________________________________________________________ Adsorption of ion 1 on left wall = -2.92501386 Adsorption of ion 1 on right wall = 10.4210914 Adsorption of ion 2 on left wall = 8.52049375 Adsorption of ion 2 on right wall = -3.33915537 ------------------------------------------------------------------------ net charge in left DL = 11.4455076 -12.3542364 net charge in right DL = -13.7602468 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.236762011 Relative adsorption of ion 1 on right wall = 0.843523715 Relative adsorption of ion 2 on left wall = 0.68968194 Relative adsorption of ion 2 on right wall = -0.270284237 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 39------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.00955 Bulk concentration of Na = 1.01778 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.437787132 0.02198612 -0.415801013 Energies = -0.460949049 0.0208092166 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0517080101 0.0573597439 Na Dipole moment = 0.0520530314 0.05773127 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.916927 -1.060000 -1.087132 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.91513 0.28781 Na: 0.91626 0.28447 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -132.635852 Pol. potential at left wall /kT = 0.0111957021 Tot. potential at left wall /kT = -132.624656 Ion potential at right wall /kT = 134.64353 Pol. potential at right wall /kT = -0.0112675094 Tot. potential at right wall /kT = 134.632262 ------------------------------------------------------------------------ Potential at left wall /mV = -3428.74808 Potential at right wall /mV = 3480.64823 ________________________________________________________________________ Capacitance of left DL = 0.30932538 Capacitance of right DL = 0.304713011 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.014582582 Capacitance of right DL [F/m2] = 0.0143651402 ________________________________________________________________________ Adsorption of ion 1 on left wall = -2.84643584 Adsorption of ion 1 on right wall = 10.2093932 Adsorption of ion 2 on left wall = 8.61242618 Adsorption of ion 2 on right wall = -3.63444562 ------------------------------------------------------------------------ net charge in left DL = 11.458862 -12.3542364 net charge in right DL = -13.8438388 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.2304016 Relative adsorption of ion 1 on right wall = 0.82638804 Relative adsorption of ion 2 on left wall = 0.697123309 Relative adsorption of ion 2 on right wall = -0.29418618 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 40------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.00955 Bulk concentration of Na = 1.01852 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.437898084 0.0219686168 -0.415929467 Energies = -0.456190849 0.0207552472 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0516970243 0.0573431718 Na Dipole moment = 0.0520292487 0.0577108067 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.917652 -1.060000 -1.087857 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.91559 0.28772 Na: 0.91562 0.28481 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -133.745305 Pol. potential at left wall /kT = 0.0112041307 Tot. potential at left wall /kT = -133.734101 Ion potential at right wall /kT = 135.471712 Pol. potential at right wall /kT = -0.0112606597 Tot. potential at right wall /kT = 135.460451 ------------------------------------------------------------------------ Potential at left wall /mV = -3457.42838 Potential at right wall /mV = 3502.05743 ________________________________________________________________________ Capacitance of left DL = 0.306759443 Capacitance of right DL = 0.302850203 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.0144616155 Capacitance of right DL [F/m2] = 0.0142773215 ________________________________________________________________________ Adsorption of ion 1 on left wall = -2.80157007 Adsorption of ion 1 on right wall = 10.1648966 Adsorption of ion 2 on left wall = 8.55641345 Adsorption of ion 2 on right wall = -3.79268655 ------------------------------------------------------------------------ net charge in left DL = 11.3579835 -12.3542364 net charge in right DL = -13.9575831 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.22676999 Relative adsorption of ion 1 on right wall = 0.82278631 Relative adsorption of ion 2 on left wall = 0.692589421 Relative adsorption of ion 2 on right wall = -0.306994817 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 41------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.00914 Bulk concentration of Na = 1.01901 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.438224112 0.0219522677 -0.416271844 Energies = -0.451095877 0.0217356097 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0516982471 0.0573440702 Na Dipole moment = 0.0520063751 0.0576934476 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.917720 -1.060000 -1.087925 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.91555 0.28783 Na: 0.91626 0.28454 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -130.426586 Pol. potential at left wall /kT = 0.0112529114 Tot. potential at left wall /kT = -130.415333 Ion potential at right wall /kT = 133.887546 Pol. potential at right wall /kT = -0.0112486938 Tot. potential at right wall /kT = 133.876297 ------------------------------------------------------------------------ Potential at left wall /mV = -3371.63671 Potential at right wall /mV = 3461.10543 ________________________________________________________________________ Capacitance of left DL = 0.31456497 Capacitance of right DL = 0.306433544 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.0148295929 Capacitance of right DL [F/m2] = 0.0144462517 ________________________________________________________________________ Adsorption of ion 1 on left wall = -2.74273964 Adsorption of ion 1 on right wall = 10.2260408 Adsorption of ion 2 on left wall = 8.46485322 Adsorption of ion 2 on right wall = -3.84239881 ------------------------------------------------------------------------ net charge in left DL = 11.2075929 -12.3542364 net charge in right DL = -14.0684397 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.222008026 Relative adsorption of ion 1 on right wall = 0.827735563 Relative adsorption of ion 2 on left wall = 0.685178179 Relative adsorption of ion 2 on right wall = -0.311018721 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 42------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.00889 Bulk concentration of Na = 1.01939 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.438287159 0.0219464835 -0.416340675 Energies = -0.428372223 0.0222229805 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0517352664 0.0573865216 Na Dipole moment = 0.0519796747 0.0576747837 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.917852 -1.060000 -1.088057 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.91610 0.28826 Na: 0.91636 0.28503 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -125.755366 Pol. potential at left wall /kT = 0.0112823674 Tot. potential at left wall /kT = -125.744084 Ion potential at right wall /kT = 130.31106 Pol. potential at right wall /kT = -0.0112865858 Tot. potential at right wall /kT = 130.299773 ------------------------------------------------------------------------ Potential at left wall /mV = -3250.88174 Potential at right wall /mV = 3368.65025 ________________________________________________________________________ Capacitance of left DL = 0.32624958 Capacitance of right DL = 0.314843847 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.0153804426 Capacitance of right DL [F/m2] = 0.0148427401 ________________________________________________________________________ Adsorption of ion 1 on left wall = -2.71861126 Adsorption of ion 1 on right wall = 10.2723411 Adsorption of ion 2 on left wall = 8.3658924 Adsorption of ion 2 on right wall = -3.85353617 ------------------------------------------------------------------------ net charge in left DL = 11.0845037 -12.3542364 net charge in right DL = -14.1258773 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.220054981 Relative adsorption of ion 1 on right wall = 0.831483288 Relative adsorption of ion 2 on left wall = 0.677167905 Relative adsorption of ion 2 on right wall = -0.311920222 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 43------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.00866 Bulk concentration of Na = 1.01987 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.438012673 0.0219623602 -0.416050312 Energies = -0.438006091 0.0240616397 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0517488623 0.0573972905 Na Dipole moment = 0.0520033728 0.0576905323 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.918093 -1.060000 -1.088298 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.91641 0.28818 Na: 0.91604 0.28562 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -127.352489 Pol. potential at left wall /kT = 0.0112543003 Tot. potential at left wall /kT = -127.341235 Ion potential at right wall /kT = 129.945335 Pol. potential at right wall /kT = -0.011310219 Tot. potential at right wall /kT = 129.934024 ------------------------------------------------------------------------ Potential at left wall /mV = -3292.16872 Potential at right wall /mV = 3359.19595 ________________________________________________________________________ Capacitance of left DL = 0.322158095 Capacitance of right DL = 0.31572996 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.015187557 Capacitance of right DL [F/m2] = 0.0148845143 ________________________________________________________________________ Adsorption of ion 1 on left wall = -2.79989016 Adsorption of ion 1 on right wall = 10.4220013 Adsorption of ion 2 on left wall = 8.18482105 Adsorption of ion 2 on right wall = -3.81291539 ------------------------------------------------------------------------ net charge in left DL = 10.9847112 -12.3542364 net charge in right DL = -14.2349167 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.226634012 Relative adsorption of ion 1 on right wall = 0.843597366 Relative adsorption of ion 2 on left wall = 0.662511285 Relative adsorption of ion 2 on right wall = -0.308632218 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 44------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.00793 Bulk concentration of Na = 1.01912 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.43809629 0.0219632976 -0.416132992 Energies = -0.437918534 0.0219621511 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0517194173 0.0573639726 Na Dipole moment = 0.0519888772 0.0576717005 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.916634 -1.060000 -1.086839 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.91633 0.28834 Na: 0.91503 0.28520 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -120.663882 Pol. potential at left wall /kT = 0.011167925 Tot. potential at left wall /kT = -120.652714 Ion potential at right wall /kT = 122.416723 Pol. potential at right wall /kT = -0.0113054883 Tot. potential at right wall /kT = 122.405417 ------------------------------------------------------------------------ Potential at left wall /mV = -3119.26261 Potential at right wall /mV = 3164.57501 ________________________________________________________________________ Capacitance of left DL = 0.340015874 Capacitance of right DL = 0.33514731 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.0160294295 Capacitance of right DL [F/m2] = 0.0157999099 ________________________________________________________________________ Adsorption of ion 1 on left wall = -2.78657915 Adsorption of ion 1 on right wall = 10.6203905 Adsorption of ion 2 on left wall = 8.13193096 Adsorption of ion 2 on right wall = -3.54276601 ------------------------------------------------------------------------ net charge in left DL = 10.9185101 -12.3542364 net charge in right DL = -14.1631566 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.225556567 Relative adsorption of ion 1 on right wall = 0.859655763 Relative adsorption of ion 2 on left wall = 0.658230155 Relative adsorption of ion 2 on right wall = -0.286765276 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 45------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.00819 Bulk concentration of Na = 1.01916 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.438529344 0.0219696439 -0.4165597 Energies = -0.446542953 0.0209740617 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0517425359 0.057376874 Na Dipole moment = 0.0520009854 0.0576769824 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.916925 -1.060000 -1.087130 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.91609 0.28830 Na: 0.91485 0.28539 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -110.301651 Pol. potential at left wall /kT = 0.0111622419 Tot. potential at left wall /kT = -110.290489 Ion potential at right wall /kT = 112.480074 Pol. potential at right wall /kT = -0.0113352806 Tot. potential at right wall /kT = 112.468739 ------------------------------------------------------------------------ Potential at left wall /mV = -2851.39024 Potential at right wall /mV = 2907.70431 ________________________________________________________________________ Capacitance of left DL = 0.371958488 Capacitance of right DL = 0.364754696 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.0175353059 Capacitance of right DL [F/m2] = 0.0171956962 ________________________________________________________________________ Adsorption of ion 1 on left wall = -2.87886019 Adsorption of ion 1 on right wall = 10.6373768 Adsorption of ion 2 on left wall = 7.98545987 Adsorption of ion 2 on right wall = -3.4062142 ------------------------------------------------------------------------ net charge in left DL = 10.8643201 -12.3542364 net charge in right DL = -14.0435911 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.233026153 Relative adsorption of ion 1 on right wall = 0.861030701 Relative adsorption of ion 2 on left wall = 0.646374215 Relative adsorption of ion 2 on right wall = -0.27571224 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 46------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.00902 Bulk concentration of Na = 1.01976 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.438902155 0.0219924201 -0.416909735 Energies = -0.458501261 0.0249037161 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0517624144 0.0573889565 Na Dipole moment = 0.0520394599 0.057704835 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.918343 -1.060000 -1.088548 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.91521 0.28903 Na: 0.91583 0.28540 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -110.171976 Pol. potential at left wall /kT = 0.0111255201 Tot. potential at left wall /kT = -110.16085 Ion potential at right wall /kT = 111.888753 Pol. potential at right wall /kT = -0.0113576964 Tot. potential at right wall /kT = 111.877395 ------------------------------------------------------------------------ Potential at left wall /mV = -2848.03803 Potential at right wall /mV = 2892.41815 ________________________________________________________________________ Capacitance of left DL = 0.372396293 Capacitance of right DL = 0.366682391 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.0175559454 Capacitance of right DL [F/m2] = 0.0172865738 ________________________________________________________________________ Adsorption of ion 1 on left wall = -3.08249729 Adsorption of ion 1 on right wall = 10.6001694 Adsorption of ion 2 on left wall = 7.8101737 Adsorption of ion 2 on right wall = -3.40655094 ------------------------------------------------------------------------ net charge in left DL = 10.892671 -12.3542364 net charge in right DL = -14.0067203 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.249509333 Relative adsorption of ion 1 on right wall = 0.858018983 Relative adsorption of ion 2 on left wall = 0.63218587 Relative adsorption of ion 2 on right wall = -0.275739497 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 47------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.00924 Bulk concentration of Na = 1.01982 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.438957839 0.0220242291 -0.41693361 Energies = -0.418390483 0.0215844866 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0517853841 0.0574173322 Na Dipole moment = 0.0520542412 0.0577178808 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.918620 -1.060000 -1.088824 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.91549 0.28941 Na: 0.91542 0.28530 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -114.148738 Pol. potential at left wall /kT = 0.0110919944 Tot. potential at left wall /kT = -114.137646 Ion potential at right wall /kT = 116.360706 Pol. potential at right wall /kT = -0.0113368314 Tot. potential at right wall /kT = 116.349369 ------------------------------------------------------------------------ Potential at left wall /mV = -2950.84066 Potential at right wall /mV = 3008.02189 ________________________________________________________________________ Capacitance of left DL = 0.359422593 Capacitance of right DL = 0.352590121 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.0169443239 Capacitance of right DL [F/m2] = 0.0166222195 ________________________________________________________________________ Adsorption of ion 1 on left wall = -3.21888159 Adsorption of ion 1 on right wall = 10.6711893 Adsorption of ion 2 on left wall = 7.73485833 Adsorption of ion 2 on right wall = -3.34687217 ------------------------------------------------------------------------ net charge in left DL = 10.9537399 -12.3542364 net charge in right DL = -14.0180615 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.260548809 Relative adsorption of ion 1 on right wall = 0.863767615 Relative adsorption of ion 2 on left wall = 0.62608955 Relative adsorption of ion 2 on right wall = -0.270908865 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 48------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.00934 Bulk concentration of Na = 1.01954 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.438745376 0.0220499783 -0.416695397 Energies = -0.416786965 0.0237976567 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0518304773 0.057465272 Na Dipole moment = 0.0520729728 0.0577283844 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.918449 -1.060000 -1.088654 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.91598 0.28997 Na: 0.91611 0.28537 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -120.719339 Pol. potential at left wall /kT = 0.0110748322 Tot. potential at left wall /kT = -120.708264 Ion potential at right wall /kT = 122.13427 Pol. potential at right wall /kT = -0.0113673672 Tot. potential at right wall /kT = 122.122903 ------------------------------------------------------------------------ Potential at left wall /mV = -3120.69622 Potential at right wall /mV = 3157.27339 ________________________________________________________________________ Capacitance of left DL = 0.339859675 Capacitance of right DL = 0.335922384 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.0160220657 Capacitance of right DL [F/m2] = 0.0158364493 ________________________________________________________________________ Adsorption of ion 1 on left wall = -3.39702006 Adsorption of ion 1 on right wall = 10.8204244 Adsorption of ion 2 on left wall = 7.66402947 Adsorption of ion 2 on right wall = -3.19652608 ------------------------------------------------------------------------ net charge in left DL = 11.0610495 -12.3542364 net charge in right DL = -14.0169505 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.27496803 Relative adsorption of ion 1 on right wall = 0.875847282 Relative adsorption of ion 2 on left wall = 0.620356387 Relative adsorption of ion 2 on right wall = -0.258739267 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 49------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.01002 Bulk concentration of Na = 1.02043 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.438416972 0.0220958792 -0.416321093 Energies = -0.423993431 0.0251118942 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0518861954 0.0575196944 Na Dipole moment = 0.0521182087 0.057762771 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.919987 -1.060000 -1.090192 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.91529 0.28994 Na: 0.91678 0.28565 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -128.652335 Pol. potential at left wall /kT = 0.0110796413 Tot. potential at left wall /kT = -128.641255 Ion potential at right wall /kT = 129.591119 Pol. potential at right wall /kT = -0.0113469322 Tot. potential at right wall /kT = 129.579772 ------------------------------------------------------------------------ Potential at left wall /mV = -3325.77083 Potential at right wall /mV = 3350.03918 ________________________________________________________________________ Capacitance of left DL = 0.318903153 Capacitance of right DL = 0.316592955 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.0150341087 Capacitance of right DL [F/m2] = 0.0149251986 ________________________________________________________________________ Adsorption of ion 1 on left wall = -3.57033494 Adsorption of ion 1 on right wall = 10.7977739 Adsorption of ion 2 on left wall = 7.53483503 Adsorption of ion 2 on right wall = -3.32396769 ------------------------------------------------------------------------ net charge in left DL = 11.10517 -12.3542364 net charge in right DL = -14.1217416 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.288996812 Relative adsorption of ion 1 on right wall = 0.874013863 Relative adsorption of ion 2 on left wall = 0.609898885 Relative adsorption of ion 2 on right wall = -0.269054888 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 50------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.01114 Bulk concentration of Na = 1.02153 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.438563662 0.0221222773 -0.416441384 Energies = -0.442060204 0.0222056548 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0518949456 0.0575330122 Na Dipole moment = 0.0521283115 0.0577782762 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.922176 -1.060000 -1.092381 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.91466 0.28975 Na: 0.91765 0.28563 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -136.756104 Pol. potential at left wall /kT = 0.0110615343 Tot. potential at left wall /kT = -136.745042 Ion potential at right wall /kT = 137.419906 Pol. potential at right wall /kT = -0.0113159608 Tot. potential at right wall /kT = 137.40859 ------------------------------------------------------------------------ Potential at left wall /mV = -3535.26005 Potential at right wall /mV = 3552.41989 ________________________________________________________________________ Capacitance of left DL = 0.30000588 Capacitance of right DL = 0.298556713 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.0141432311 Capacitance of right DL [F/m2] = 0.0140749128 ________________________________________________________________________ Adsorption of ion 1 on left wall = -3.67599037 Adsorption of ion 1 on right wall = 10.5798763 Adsorption of ion 2 on left wall = 7.50504491 Adsorption of ion 2 on right wall = -3.61511509 ------------------------------------------------------------------------ net charge in left DL = 11.1810353 -12.3542364 net charge in right DL = -14.1949914 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.297548974 Relative adsorption of ion 1 on right wall = 0.856376382 Relative adsorption of ion 2 on left wall = 0.607487557 Relative adsorption of ion 2 on right wall = -0.292621492 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 51------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.01189 Bulk concentration of Na = 1.02265 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.438486752 0.0220964222 -0.41639033 Energies = -0.432498635 0.0217619939 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0518609694 0.0574936465 Na Dipole moment = 0.0521155432 0.0577636199 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.924016 -1.060000 -1.094220 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.91468 0.28969 Na: 0.91804 0.28566 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -144.900475 Pol. potential at left wall /kT = 0.0110741809 Tot. potential at left wall /kT = -144.889401 Ion potential at right wall /kT = 145.144012 Pol. potential at right wall /kT = -0.0113031683 Tot. potential at right wall /kT = 145.132709 ------------------------------------------------------------------------ Potential at left wall /mV = -3745.79887 Potential at right wall /mV = 3752.09452 ________________________________________________________________________ Capacitance of left DL = 0.283143553 Capacitance of right DL = 0.282668466 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.0133482874 Capacitance of right DL [F/m2] = 0.0133258903 ________________________________________________________________________ Adsorption of ion 1 on left wall = -3.80376747 Adsorption of ion 1 on right wall = 10.4889907 Adsorption of ion 2 on left wall = 7.39578348 Adsorption of ion 2 on right wall = -3.82996815 ------------------------------------------------------------------------ net charge in left DL = 11.1995509 -12.3542364 net charge in right DL = -14.3189589 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.30789175 Relative adsorption of ion 1 on right wall = 0.849019748 Relative adsorption of ion 2 on left wall = 0.598643512 Relative adsorption of ion 2 on right wall = -0.310012535 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 52------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.01128 Bulk concentration of Na = 1.02304 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.438549769 0.0220870238 -0.416462745 Energies = -0.446134966 0.0209582673 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0518491501 0.0574784225 Na Dipole moment = 0.0520986121 0.0577499129 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.923793 -1.060000 -1.093998 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.91513 0.28971 Na: 0.91797 0.28638 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -144.250824 Pol. potential at left wall /kT = 0.0110658999 Tot. potential at left wall /kT = -144.239758 Ion potential at right wall /kT = 143.787994 Pol. potential at right wall /kT = -0.0112847194 Tot. potential at right wall /kT = 143.77671 ------------------------------------------------------------------------ Potential at left wall /mV = -3729.00486 Potential at right wall /mV = 3717.04032 ________________________________________________________________________ Capacitance of left DL = 0.284418724 Capacitance of right DL = 0.28533422 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.013408403 Capacitance of right DL [F/m2] = 0.0134515624 ________________________________________________________________________ Adsorption of ion 1 on left wall = -3.722888 Adsorption of ion 1 on right wall = 10.5852658 Adsorption of ion 2 on left wall = 7.32257533 Adsorption of ion 2 on right wall = -3.8698862 ------------------------------------------------------------------------ net charge in left DL = 11.0454633 -12.3542364 net charge in right DL = -14.455152 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.301345051 Relative adsorption of ion 1 on right wall = 0.856812633 Relative adsorption of ion 2 on left wall = 0.592717759 Relative adsorption of ion 2 on right wall = -0.313243658 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 53------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.01089 Bulk concentration of Na = 1.02354 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.438647451 0.0221039946 -0.416543457 Energies = -0.451422827 0.0223431465 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0518625188 0.0574878205 Na Dipole moment = 0.0520938706 0.0577498447 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.923898 -1.060000 -1.094102 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.91512 0.29017 Na: 0.91760 0.28625 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -140.991684 Pol. potential at left wall /kT = 0.0110059022 Tot. potential at left wall /kT = -140.980678 Ion potential at right wall /kT = 140.797759 Pol. potential at right wall /kT = -0.0112869257 Tot. potential at right wall /kT = 140.786472 ------------------------------------------------------------------------ Potential at left wall /mV = -3644.75335 Potential at right wall /mV = 3639.74022 ________________________________________________________________________ Capacitance of left DL = 0.290993299 Capacitance of right DL = 0.291394094 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.0137183494 Capacitance of right DL [F/m2] = 0.0137372442 ________________________________________________________________________ Adsorption of ion 1 on left wall = -3.60234995 Adsorption of ion 1 on right wall = 10.5765431 Adsorption of ion 2 on left wall = 7.2814397 Adsorption of ion 2 on right wall = -3.97297539 ------------------------------------------------------------------------ net charge in left DL = 10.8837897 -12.3542364 net charge in right DL = -14.5495185 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.291588232 Relative adsorption of ion 1 on right wall = 0.856106583 Relative adsorption of ion 2 on left wall = 0.589388081 Relative adsorption of ion 2 on right wall = -0.321588098 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 54------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.01069 Bulk concentration of Na = 1.02360 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.438656747 0.0221256127 -0.416531135 Energies = -0.434438121 0.0233087595 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0518788019 0.0575093166 Na Dipole moment = 0.0521150577 0.0577764071 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.923755 -1.060000 -1.093959 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.91492 0.29035 Na: 0.91746 0.28599 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -138.785296 Pol. potential at left wall /kT = 0.0109990275 Tot. potential at left wall /kT = -138.774297 Ion potential at right wall /kT = 137.906763 Pol. potential at right wall /kT = -0.0113012748 Tot. potential at right wall /kT = 137.895462 ------------------------------------------------------------------------ Potential at left wall /mV = -3587.71637 Potential at right wall /mV = 3565.00557 ________________________________________________________________________ Capacitance of left DL = 0.295619468 Capacitance of right DL = 0.297502706 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.0139364417 Capacitance of right DL [F/m2] = 0.0140252235 ________________________________________________________________________ Adsorption of ion 1 on left wall = -3.50690749 Adsorption of ion 1 on right wall = 10.541537 Adsorption of ion 2 on left wall = 7.31269077 Adsorption of ion 2 on right wall = -4.02296355 ------------------------------------------------------------------------ net charge in left DL = 10.8195983 -12.3542364 net charge in right DL = -14.5645005 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.283862747 Relative adsorption of ion 1 on right wall = 0.853273047 Relative adsorption of ion 2 on left wall = 0.591917664 Relative adsorption of ion 2 on right wall = -0.325634334 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 55------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.01064 Bulk concentration of Na = 1.02371 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.438830914 0.0221023693 -0.416728544 Energies = -0.44743858 0.0213250805 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0518411541 0.0574801582 Na Dipole moment = 0.0520816537 0.0577446466 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.923809 -1.060000 -1.094014 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.91492 0.29017 Na: 0.91694 0.28526 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -135.537799 Pol. potential at left wall /kT = 0.0109881409 Tot. potential at left wall /kT = -135.526811 Ion potential at right wall /kT = 134.958825 Pol. potential at right wall /kT = -0.0112930945 Tot. potential at right wall /kT = 134.947532 ------------------------------------------------------------------------ Potential at left wall /mV = -3503.76585 Potential at right wall /mV = 3488.79888 ________________________________________________________________________ Capacitance of left DL = 0.302702534 Capacitance of right DL = 0.30400113 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.01427036 Capacitance of right DL [F/m2] = 0.0143315799 ________________________________________________________________________ Adsorption of ion 1 on left wall = -3.40370092 Adsorption of ion 1 on right wall = 10.4522748 Adsorption of ion 2 on left wall = 7.36789227 Adsorption of ion 2 on right wall = -4.10847137 ------------------------------------------------------------------------ net charge in left DL = 10.7715932 -12.3542364 net charge in right DL = -14.5607462 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.275508805 Relative adsorption of ion 1 on right wall = 0.846047824 Relative adsorption of ion 2 on left wall = 0.596385888 Relative adsorption of ion 2 on right wall = -0.33255567 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 56------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.01015 Bulk concentration of Na = 1.02355 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.439007593 0.0221077605 -0.416899833 Energies = -0.443508815 0.0212768661 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0518609196 0.0575099505 Na Dipole moment = 0.0520825654 0.0577438695 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.923174 -1.060000 -1.093378 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.91541 0.28988 Na: 0.91724 0.28576 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -130.336278 Pol. potential at left wall /kT = 0.0110354678 Tot. potential at left wall /kT = -130.325243 Ion potential at right wall /kT = 130.589483 Pol. potential at right wall /kT = -0.0112843031 Tot. potential at right wall /kT = 130.578199 ------------------------------------------------------------------------ Potential at left wall /mV = -3369.30217 Potential at right wall /mV = 3375.84773 ________________________________________________________________________ Capacitance of left DL = 0.314782928 Capacitance of right DL = 0.314172584 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.0148398682 Capacitance of right DL [F/m2] = 0.0148110946 ________________________________________________________________________ Adsorption of ion 1 on left wall = -3.25410707 Adsorption of ion 1 on right wall = 10.4440834 Adsorption of ion 2 on left wall = 7.42654497 Adsorption of ion 2 on right wall = -4.12176456 ------------------------------------------------------------------------ net charge in left DL = 10.680652 -12.3542364 net charge in right DL = -14.565848 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.263400097 Relative adsorption of ion 1 on right wall = 0.845384777 Relative adsorption of ion 2 on left wall = 0.601133466 Relative adsorption of ion 2 on right wall = -0.333631672 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 57------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.00903 Bulk concentration of Na = 1.02294 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.439201553 0.0221009454 -0.417100607 Energies = -0.454497632 0.0212897337 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0518597196 0.0575171083 Na Dipole moment = 0.052089071 0.0577517999 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.921467 -1.060000 -1.091671 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.91534 0.29010 Na: 0.91717 0.28517 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -122.56793 Pol. potential at left wall /kT = 0.0110871549 Tot. potential at left wall /kT = -122.556843 Ion potential at right wall /kT = 122.519154 Pol. potential at right wall /kT = -0.0112993155 Tot. potential at right wall /kT = 122.507855 ------------------------------------------------------------------------ Potential at left wall /mV = -3168.48386 Potential at right wall /mV = 3167.22295 ________________________________________________________________________ Capacitance of left DL = 0.33473385 Capacitance of right DL = 0.334867112 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.0157804181 Capacitance of right DL [F/m2] = 0.0157867005 ________________________________________________________________________ Adsorption of ion 1 on left wall = -3.08688989 Adsorption of ion 1 on right wall = 10.6009698 Adsorption of ion 2 on left wall = 7.45018906 Adsorption of ion 2 on right wall = -3.96761211 ------------------------------------------------------------------------ net charge in left DL = 10.5370789 -12.3542364 net charge in right DL = -14.5685819 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.249864887 Relative adsorption of ion 1 on right wall = 0.858083769 Relative adsorption of ion 2 on left wall = 0.603047311 Relative adsorption of ion 2 on right wall = -0.321153973 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 58------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.00871 Bulk concentration of Na = 1.02275 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.4394266 0.0221056109 -0.417320989 Energies = -0.441217152 0.0220473753 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0518652791 0.0575196069 Na Dipole moment = 0.0520840054 0.0577475652 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.920965 -1.060000 -1.091169 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.91560 0.28944 Na: 0.91704 0.28489 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -122.740553 Pol. potential at left wall /kT = 0.0111049385 Tot. potential at left wall /kT = -122.729448 Ion potential at right wall /kT = 122.895423 Pol. potential at right wall /kT = -0.0112664731 Tot. potential at right wall /kT = 122.884157 ------------------------------------------------------------------------ Potential at left wall /mV = -3172.94631 Potential at right wall /mV = 3176.94982 ________________________________________________________________________ Capacitance of left DL = 0.334263079 Capacitance of right DL = 0.333841849 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.0157582244 Capacitance of right DL [F/m2] = 0.0157383663 ________________________________________________________________________ Adsorption of ion 1 on left wall = -3.14547033 Adsorption of ion 1 on right wall = 10.7526446 Adsorption of ion 2 on left wall = 7.37308976 Adsorption of ion 2 on right wall = -3.83608265 ------------------------------------------------------------------------ net charge in left DL = 10.5185601 -12.3542364 net charge in right DL = -14.5887273 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.254606616 Relative adsorption of ion 1 on right wall = 0.870360922 Relative adsorption of ion 2 on left wall = 0.596806594 Relative adsorption of ion 2 on right wall = -0.310507466 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 59------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.00861 Bulk concentration of Na = 1.02270 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.439487864 0.022099831 -0.417388033 Energies = -0.413809037 0.0210508 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0518472524 0.0574862386 Na Dipole moment = 0.0520830085 0.0577443204 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.920813 -1.060000 -1.091018 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.91497 0.28940 Na: 0.91754 0.28475 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -120.955688 Pol. potential at left wall /kT = 0.0110961162 Tot. potential at left wall /kT = -120.944592 Ion potential at right wall /kT = 121.240368 Pol. potential at right wall /kT = -0.0112324777 Tot. potential at right wall /kT = 121.229136 ------------------------------------------------------------------------ Potential at left wall /mV = -3126.80605 Potential at right wall /mV = 3134.16527 ________________________________________________________________________ Capacitance of left DL = 0.339195584 Capacitance of right DL = 0.338399131 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.0159907584 Capacitance of right DL [F/m2] = 0.0159532111 ________________________________________________________________________ Adsorption of ion 1 on left wall = -3.19310539 Adsorption of ion 1 on right wall = 10.8294935 Adsorption of ion 2 on left wall = 7.29813603 Adsorption of ion 2 on right wall = -3.74577358 ------------------------------------------------------------------------ net charge in left DL = 10.4912414 -12.3542364 net charge in right DL = -14.5752671 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.258462383 Relative adsorption of ion 1 on right wall = 0.876581369 Relative adsorption of ion 2 on left wall = 0.590739547 Relative adsorption of ion 2 on right wall = -0.303197498 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 60------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.00858 Bulk concentration of Na = 1.02246 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.439356891 0.0221161536 -0.417240738 Energies = -0.43683813 0.0239185578 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0518674254 0.0575049604 Na Dipole moment = 0.0520964162 0.0577599435 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.920549 -1.060000 -1.090754 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.91502 0.28908 Na: 0.91789 0.28495 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -115.002775 Pol. potential at left wall /kT = 0.0111076783 Tot. potential at left wall /kT = -114.991667 Ion potential at right wall /kT = 115.827958 Pol. potential at right wall /kT = -0.0112243392 Tot. potential at right wall /kT = 115.816733 ------------------------------------------------------------------------ Potential at left wall /mV = -2972.91823 Potential at right wall /mV = 2994.2499 ________________________________________________________________________ Capacitance of left DL = 0.356753439 Capacitance of right DL = 0.354211852 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.0168184915 Capacitance of right DL [F/m2] = 0.016698673 ________________________________________________________________________ Adsorption of ion 1 on left wall = -3.23114559 Adsorption of ion 1 on right wall = 10.8762989 Adsorption of ion 2 on left wall = 7.23567352 Adsorption of ion 2 on right wall = -3.61401537 ------------------------------------------------------------------------ net charge in left DL = 10.4668191 -12.3542364 net charge in right DL = -14.4903142 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.261541505 Relative adsorption of ion 1 on right wall = 0.880369978 Relative adsorption of ion 2 on left wall = 0.585683589 Relative adsorption of ion 2 on right wall = -0.292532476 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 61------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.00875 Bulk concentration of Na = 1.02207 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.439473116 0.0221197376 -0.417353378 Energies = -0.456737689 0.0228083772 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0518819341 0.0575231272 Na Dipole moment = 0.0521059629 0.0577648674 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.920336 -1.060000 -1.090540 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.91519 0.28886 Na: 0.91806 0.28482 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -107.515877 Pol. potential at left wall /kT = 0.0111307886 Tot. potential at left wall /kT = -107.504746 Ion potential at right wall /kT = 108.874322 Pol. potential at right wall /kT = -0.0112330146 Tot. potential at right wall /kT = 108.863089 ------------------------------------------------------------------------ Potential at left wall /mV = -2779.37565 Potential at right wall /mV = 2814.49259 ________________________________________________________________________ Capacitance of left DL = 0.381596062 Capacitance of right DL = 0.376834818 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.0179896518 Capacitance of right DL [F/m2] = 0.0177651916 ________________________________________________________________________ Adsorption of ion 1 on left wall = -3.31204247 Adsorption of ion 1 on right wall = 10.9084603 Adsorption of ion 2 on left wall = 7.17219866 Adsorption of ion 2 on right wall = -3.43785599 ------------------------------------------------------------------------ net charge in left DL = 10.4842411 -12.3542364 net charge in right DL = -14.3463163 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.268089613 Relative adsorption of ion 1 on right wall = 0.882973248 Relative adsorption of ion 2 on left wall = 0.580545686 Relative adsorption of ion 2 on right wall = -0.27827345 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 62------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.00884 Bulk concentration of Na = 1.02170 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.439477688 0.0221269261 -0.417350762 Energies = -0.432585967 0.022142703 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0518853034 0.057525519 Na Dipole moment = 0.0521028129 0.0577585574 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.920069 -1.060000 -1.090273 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.91546 0.28856 Na: 0.91794 0.28525 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -103.909868 Pol. potential at left wall /kT = 0.0111063269 Tot. potential at left wall /kT = -103.898761 Ion potential at right wall /kT = 105.266371 Pol. potential at right wall /kT = -0.0112208838 Tot. potential at right wall /kT = 105.25515 ------------------------------------------------------------------------ Potential at left wall /mV = -2686.15728 Potential at right wall /mV = 2721.22403 ________________________________________________________________________ Capacitance of left DL = 0.394838683 Capacitance of right DL = 0.389750638 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.018613951 Capacitance of right DL [F/m2] = 0.0183740844 ________________________________________________________________________ Adsorption of ion 1 on left wall = -3.28912892 Adsorption of ion 1 on right wall = 10.8582689 Adsorption of ion 2 on left wall = 7.22708195 Adsorption of ion 2 on right wall = -3.38607934 ------------------------------------------------------------------------ net charge in left DL = 10.5162109 -12.3542364 net charge in right DL = -14.2443483 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.266234902 Relative adsorption of ion 1 on right wall = 0.878910566 Relative adsorption of ion 2 on left wall = 0.584988153 Relative adsorption of ion 2 on right wall = -0.274082446 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 63------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.00889 Bulk concentration of Na = 1.02141 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.439696992 0.0220984079 -0.417598584 Energies = -0.445823953 0.0215182904 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0518552481 0.0574908268 Na Dipole moment = 0.0520721244 0.0577279265 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.919835 -1.060000 -1.090040 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.91514 0.28849 Na: 0.91795 0.28534 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -106.942261 Pol. potential at left wall /kT = 0.0110597834 Tot. potential at left wall /kT = -106.931201 Ion potential at right wall /kT = 106.253728 Pol. potential at right wall /kT = -0.0112624112 Tot. potential at right wall /kT = 106.242465 ------------------------------------------------------------------------ Potential at left wall /mV = -2764.5472 Potential at right wall /mV = 2746.74802 ________________________________________________________________________ Capacitance of left DL = 0.383642863 Capacitance of right DL = 0.386128903 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.0180861445 Capacitance of right DL [F/m2] = 0.0182033443 ________________________________________________________________________ Adsorption of ion 1 on left wall = -3.2667647 Adsorption of ion 1 on right wall = 10.8204946 Adsorption of ion 2 on left wall = 7.31847228 Adsorption of ion 2 on right wall = -3.39270232 ------------------------------------------------------------------------ net charge in left DL = 10.585237 -12.3542364 net charge in right DL = -14.2131969 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.264424655 Relative adsorption of ion 1 on right wall = 0.875852961 Relative adsorption of ion 2 on left wall = 0.592385642 Relative adsorption of ion 2 on right wall = -0.274618536 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 64------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.00921 Bulk concentration of Na = 1.02115 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.439907455 0.0220964005 -0.417811054 Energies = -0.44802007 0.0221673427 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0518449978 0.057484141 Na Dipole moment = 0.0520636143 0.0577164938 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.919897 -1.060000 -1.090102 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.91540 0.28921 Na: 0.91864 0.28527 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -114.151807 Pol. potential at left wall /kT = 0.0110406807 Tot. potential at left wall /kT = -114.140766 Ion potential at right wall /kT = 113.305179 Pol. potential at right wall /kT = -0.0112565365 Tot. potential at right wall /kT = 113.293922 ------------------------------------------------------------------------ Potential at left wall /mV = -2950.92 Potential at right wall /mV = 2929.03396 ________________________________________________________________________ Capacitance of left DL = 0.359412929 Capacitance of right DL = 0.3620985 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.0169438683 Capacitance of right DL [F/m2] = 0.0170704747 ________________________________________________________________________ Adsorption of ion 1 on left wall = -3.35984779 Adsorption of ion 1 on right wall = 10.821673 Adsorption of ion 2 on left wall = 7.37101008 Adsorption of ion 2 on right wall = -3.37046909 ------------------------------------------------------------------------ net charge in left DL = 10.7308579 -12.3542364 net charge in right DL = -14.1921421 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.271959163 Relative adsorption of ion 1 on right wall = 0.875948352 Relative adsorption of ion 2 on left wall = 0.596638256 Relative adsorption of ion 2 on right wall = -0.272818892 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 65------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.00985 Bulk concentration of Na = 1.02152 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.439841668 0.0220974489 -0.417744219 Energies = -0.448367569 0.022199346 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0518292678 0.057469367 Na Dipole moment = 0.0520695144 0.0577204429 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.920888 -1.060000 -1.091093 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.91557 0.28819 Na: 0.91868 0.28534 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -123.173389 Pol. potential at left wall /kT = 0.0110420239 Tot. potential at left wall /kT = -123.162347 Ion potential at right wall /kT = 121.137044 Pol. potential at right wall /kT = -0.0112336431 Tot. potential at right wall /kT = 121.12581 ------------------------------------------------------------------------ Potential at left wall /mV = -3184.13548 Potential at right wall /mV = 3131.49424 ________________________________________________________________________ Capacitance of left DL = 0.333088466 Capacitance of right DL = 0.33868777 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.0157028494 Capacitance of right DL [F/m2] = 0.0159668184 ________________________________________________________________________ Adsorption of ion 1 on left wall = -3.54479307 Adsorption of ion 1 on right wall = 10.8206018 Adsorption of ion 2 on left wall = 7.29683372 Adsorption of ion 2 on right wall = -3.40162782 ------------------------------------------------------------------------ net charge in left DL = 10.8416268 -12.3542364 net charge in right DL = -14.2222296 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.286929354 Relative adsorption of ion 1 on right wall = 0.875861642 Relative adsorption of ion 2 on left wall = 0.590634133 Relative adsorption of ion 2 on right wall = -0.275341 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 66------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.01073 Bulk concentration of Na = 1.02177 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.439738248 0.0220905541 -0.417647694 Energies = -0.42192449 0.0229611542 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0518228699 0.0574568447 Na Dipole moment = 0.0520605019 0.0577027805 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.922001 -1.060000 -1.092206 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.91550 0.28797 Na: 0.91904 0.28515 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -124.192839 Pol. potential at left wall /kT = 0.0110286011 Tot. potential at left wall /kT = -124.18181 Ion potential at right wall /kT = 121.587151 Pol. potential at right wall /kT = -0.0112134016 Tot. potential at right wall /kT = 121.575938 ------------------------------------------------------------------------ Potential at left wall /mV = -3210.48911 Potential at right wall /mV = 3143.1299 ________________________________________________________________________ Capacitance of left DL = 0.330354275 Capacitance of right DL = 0.337433971 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.015573951 Capacitance of right DL [F/m2] = 0.0159077103 ________________________________________________________________________ Adsorption of ion 1 on left wall = -3.63079417 Adsorption of ion 1 on right wall = 10.6536099 Adsorption of ion 2 on left wall = 7.30365993 Adsorption of ion 2 on right wall = -3.48211785 ------------------------------------------------------------------------ net charge in left DL = 10.9344541 -12.3542364 net charge in right DL = -14.1357277 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.293890617 Relative adsorption of ion 1 on right wall = 0.862344665 Relative adsorption of ion 2 on left wall = 0.591186673 Relative adsorption of ion 2 on right wall = -0.281856177 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 67------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.01098 Bulk concentration of Na = 1.02184 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.43964847 0.0221204045 -0.417528066 Energies = -0.440885181 0.0230199953 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0518572631 0.0574906062 Na Dipole moment = 0.0520712818 0.0577159922 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.922316 -1.060000 -1.092521 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.91554 0.28832 Na: 0.91901 0.28542 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -123.283617 Pol. potential at left wall /kT = 0.010998957 Tot. potential at left wall /kT = -123.272618 Ion potential at right wall /kT = 120.352409 Pol. potential at right wall /kT = -0.0112167897 Tot. potential at right wall /kT = 120.341192 ------------------------------------------------------------------------ Potential at left wall /mV = -3186.98497 Potential at right wall /mV = 3111.21078 ________________________________________________________________________ Capacitance of left DL = 0.332790651 Capacitance of right DL = 0.340895837 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.0156888095 Capacitance of right DL [F/m2] = 0.0160709137 ________________________________________________________________________ Adsorption of ion 1 on left wall = -3.6247536 Adsorption of ion 1 on right wall = 10.57453 Adsorption of ion 2 on left wall = 7.3261518 Adsorption of ion 2 on right wall = -3.52419646 ------------------------------------------------------------------------ net charge in left DL = 10.9509054 -12.3542364 net charge in right DL = -14.0987264 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.29340167 Relative adsorption of ion 1 on right wall = 0.855943631 Relative adsorption of ion 2 on left wall = 0.593007253 Relative adsorption of ion 2 on right wall = -0.285262183 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 68------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.01113 Bulk concentration of Na = 1.02205 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.439727324 0.0221287403 -0.417598584 Energies = -0.447782405 0.0207177528 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0518369384 0.0574757419 Na Dipole moment = 0.0520701431 0.0577148766 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.922675 -1.060000 -1.092879 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.91547 0.28860 Na: 0.91882 0.28544 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -119.176455 Pol. potential at left wall /kT = 0.0109753865 Tot. potential at left wall /kT = -119.16548 Ion potential at right wall /kT = 117.878837 Pol. potential at right wall /kT = -0.0111802453 Tot. potential at right wall /kT = 117.867657 ------------------------------------------------------------------------ Potential at left wall /mV = -3080.81138 Potential at right wall /mV = 3047.26687 ________________________________________________________________________ Capacitance of left DL = 0.34425957 Capacitance of right DL = 0.348049202 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.0162294908 Capacitance of right DL [F/m2] = 0.0164081461 ________________________________________________________________________ Adsorption of ion 1 on left wall = -3.65964492 Adsorption of ion 1 on right wall = 10.5642963 Adsorption of ion 2 on left wall = 7.25524618 Adsorption of ion 2 on right wall = -3.51377343 ------------------------------------------------------------------------ net charge in left DL = 10.9148911 -12.3542364 net charge in right DL = -14.0780697 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.29622591 Relative adsorption of ion 1 on right wall = 0.855115273 Relative adsorption of ion 2 on left wall = 0.587267875 Relative adsorption of ion 2 on right wall = -0.284418503 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 69------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.01156 Bulk concentration of Na = 1.02245 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.439555966 0.0221335814 -0.417422385 Energies = -0.419968784 0.0235277136 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0518379762 0.0574828263 Na Dipole moment = 0.0520699109 0.0577136608 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.923492 -1.060000 -1.093697 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.91563 0.28852 Na: 0.91898 0.28580 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -115.901852 Pol. potential at left wall /kT = 0.0109686468 Tot. potential at left wall /kT = -115.890883 Ion potential at right wall /kT = 115.105539 Pol. potential at right wall /kT = -0.011174446 Tot. potential at right wall /kT = 115.094364 ------------------------------------------------------------------------ Potential at left wall /mV = -2996.16014 Potential at right wall /mV = 2975.57477 ________________________________________________________________________ Capacitance of left DL = 0.35398602 Capacitance of right DL = 0.356434936 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.0166880266 Capacitance of right DL [F/m2] = 0.0168034762 ________________________________________________________________________ Adsorption of ion 1 on left wall = -3.80567482 Adsorption of ion 1 on right wall = 10.5866344 Adsorption of ion 2 on left wall = 7.08476981 Adsorption of ion 2 on right wall = -3.4604669 ------------------------------------------------------------------------ net charge in left DL = 10.8904446 -12.3542364 net charge in right DL = -14.0471013 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.308046138 Relative adsorption of ion 1 on right wall = 0.856923406 Relative adsorption of ion 2 on left wall = 0.573468855 Relative adsorption of ion 2 on right wall = -0.280103665 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 70------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.01188 Bulk concentration of Na = 1.02263 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.439313089 0.0221515568 -0.417161532 Energies = -0.419684448 0.0236976528 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0518783722 0.0575317539 Na Dipole moment = 0.0520792136 0.0577202297 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.923984 -1.060000 -1.094188 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.91562 0.28844 Na: 0.91892 0.28639 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -110.438923 Pol. potential at left wall /kT = 0.0109867275 Tot. potential at left wall /kT = -110.427936 Ion potential at right wall /kT = 109.525072 Pol. potential at right wall /kT = -0.0111849014 Tot. potential at right wall /kT = 109.513887 ------------------------------------------------------------------------ Potential at left wall /mV = -2854.93883 Potential at right wall /mV = 2831.31502 ________________________________________________________________________ Capacitance of left DL = 0.371496156 Capacitance of right DL = 0.374595831 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.0175135101 Capacitance of right DL [F/m2] = 0.0176596386 ________________________________________________________________________ Adsorption of ion 1 on left wall = -3.8626637 Adsorption of ion 1 on right wall = 10.5505934 Adsorption of ion 2 on left wall = 6.9980783 Adsorption of ion 2 on right wall = -3.42546456 ------------------------------------------------------------------------ net charge in left DL = 10.860742 -12.3542364 net charge in right DL = -13.976058 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.31265904 Relative adsorption of ion 1 on right wall = 0.854006114 Relative adsorption of ion 2 on left wall = 0.566451706 Relative adsorption of ion 2 on right wall = -0.277270439 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 71------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.01193 Bulk concentration of Na = 1.02253 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.43908049 0.0221584448 -0.416922046 Energies = -0.430655919 0.0222474343 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0519063561 0.0575683806 Na Dipole moment = 0.0520848068 0.0577247673 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.923926 -1.060000 -1.094131 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.91573 0.28821 Na: 0.91882 0.28672 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -107.698271 Pol. potential at left wall /kT = 0.0109988749 Tot. potential at left wall /kT = -107.687272 Ion potential at right wall /kT = 107.157628 Pol. potential at right wall /kT = -0.0112182846 Tot. potential at right wall /kT = 107.146409 ------------------------------------------------------------------------ Potential at left wall /mV = -2784.09069 Potential at right wall /mV = 2770.1146 ________________________________________________________________________ Capacitance of left DL = 0.380949804 Capacitance of right DL = 0.382871814 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.0179591851 Capacitance of right DL [F/m2] = 0.0180497948 ________________________________________________________________________ Adsorption of ion 1 on left wall = -3.81638824 Adsorption of ion 1 on right wall = 10.4914427 Adsorption of ion 2 on left wall = 7.0431385 Adsorption of ion 2 on right wall = -3.44042957 ------------------------------------------------------------------------ net charge in left DL = 10.8595267 -12.3542364 net charge in right DL = -13.9318723 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.308913324 Relative adsorption of ion 1 on right wall = 0.849218227 Relative adsorption of ion 2 on left wall = 0.570099054 Relative adsorption of ion 2 on right wall = -0.278481765 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 72------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.01255 Bulk concentration of Na = 1.02300 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.438788057 0.0221818523 -0.416606204 Energies = -0.427610276 0.0226816295 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0519350348 0.0576007408 Na Dipole moment = 0.0521114018 0.0577545374 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.924998 -1.060000 -1.095202 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.91572 0.28856 Na: 0.91833 0.28710 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -103.887675 Pol. potential at left wall /kT = 0.011008794 Tot. potential at left wall /kT = -103.876666 Ion potential at right wall /kT = 104.39002 Pol. potential at right wall /kT = -0.0112331008 Tot. potential at right wall /kT = 104.378787 ------------------------------------------------------------------------ Potential at left wall /mV = -2685.58358 Potential at right wall /mV = 2698.56962 ________________________________________________________________________ Capacitance of left DL = 0.394923029 Capacitance of right DL = 0.393022583 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.0186179274 Capacitance of right DL [F/m2] = 0.0185283343 ________________________________________________________________________ Adsorption of ion 1 on left wall = -3.87616291 Adsorption of ion 1 on right wall = 10.3715964 Adsorption of ion 2 on left wall = 6.97695975 Adsorption of ion 2 on right wall = -3.51048469 ------------------------------------------------------------------------ net charge in left DL = 10.8531227 -12.3542364 net charge in right DL = -13.882081 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.313751718 Relative adsorption of ion 1 on right wall = 0.839517393 Relative adsorption of ion 2 on left wall = 0.564742288 Relative adsorption of ion 2 on right wall = -0.2841523 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 73------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.01313 Bulk concentration of Na = 1.02361 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.43857074 0.0222022737 -0.416368467 Energies = -0.426211959 0.025859785 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0519450142 0.0576151841 Na Dipole moment = 0.0521271467 0.0577741002 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.926177 -1.060000 -1.096381 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.91591 0.28803 Na: 0.91764 0.28750 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -101.471164 Pol. potential at left wall /kT = 0.0109682051 Tot. potential at left wall /kT = -101.460195 Ion potential at right wall /kT = 101.151739 Pol. potential at right wall /kT = -0.0112482821 Tot. potential at right wall /kT = 101.140491 ------------------------------------------------------------------------ Potential at left wall /mV = -2623.11473 Potential at right wall /mV = 2614.85735 ________________________________________________________________________ Capacitance of left DL = 0.404328026 Capacitance of right DL = 0.405604843 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.0190613088 Capacitance of right DL [F/m2] = 0.019121502 ________________________________________________________________________ Adsorption of ion 1 on left wall = -3.93837226 Adsorption of ion 1 on right wall = 10.2653355 Adsorption of ion 2 on left wall = 6.88183619 Adsorption of ion 2 on right wall = -3.59489441 ------------------------------------------------------------------------ net charge in left DL = 10.8202084 -12.3542364 net charge in right DL = -13.8602299 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.318787186 Relative adsorption of ion 1 on right wall = 0.830916226 Relative adsorption of ion 2 on left wall = 0.557042617 Relative adsorption of ion 2 on right wall = -0.290984751 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 74------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.01391 Bulk concentration of Na = 1.02436 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.438537264 0.0222222152 -0.416315048 Energies = -0.442412743 0.0236402482 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0519530949 0.0576216917 Na Dipole moment = 0.052164211 0.0578143092 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.927676 -1.060000 -1.097881 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.91568 0.28819 Na: 0.91771 0.28781 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -98.6591475 Pol. potential at left wall /kT = 0.0109328285 Tot. potential at left wall /kT = -98.6482146 Ion potential at right wall /kT = 96.8354049 Pol. potential at right wall /kT = -0.0112879718 Tot. potential at right wall /kT = 96.8241169 ------------------------------------------------------------------------ Potential at left wall /mV = -2550.42176 Potential at right wall /mV = 2503.27648 ________________________________________________________________________ Capacitance of left DL = 0.415852319 Capacitance of right DL = 0.423684244 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.0196046006 Capacitance of right DL [F/m2] = 0.0199738225 ________________________________________________________________________ Adsorption of ion 1 on left wall = -4.01144566 Adsorption of ion 1 on right wall = 10.1113652 Adsorption of ion 2 on left wall = 6.77971118 Adsorption of ion 2 on right wall = -3.70841494 ------------------------------------------------------------------------ net charge in left DL = 10.7911568 -12.3542364 net charge in right DL = -13.8197801 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.324702031 Relative adsorption of ion 1 on right wall = 0.818453266 Relative adsorption of ion 2 on left wall = 0.548776221 Relative adsorption of ion 2 on right wall = -0.300173545 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 75------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.01470 Bulk concentration of Na = 1.02519 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.438626611 0.0222329859 -0.416393625 Energies = -0.454535469 0.023376693 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0519564072 0.0576166541 Na Dipole moment = 0.0521898359 0.0578402982 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.929273 -1.060000 -1.099478 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.91578 0.28804 Na: 0.91801 0.28781 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -98.0816686 Pol. potential at left wall /kT = 0.0109178894 Tot. potential at left wall /kT = -98.0707507 Ion potential at right wall /kT = 95.7363994 Pol. potential at right wall /kT = -0.0112967388 Tot. potential at right wall /kT = 95.7251027 ------------------------------------------------------------------------ Potential at left wall /mV = -2535.49344 Potential at right wall /mV = 2474.86627 ________________________________________________________________________ Capacitance of left DL = 0.418300748 Capacitance of right DL = 0.428547925 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.0197200273 Capacitance of right DL [F/m2] = 0.0202031119 ________________________________________________________________________ Adsorption of ion 1 on left wall = -4.098116 Adsorption of ion 1 on right wall = 9.96833733 Adsorption of ion 2 on left wall = 6.67070064 Adsorption of ion 2 on right wall = -3.84185048 ------------------------------------------------------------------------ net charge in left DL = 10.7688166 -12.3542364 net charge in right DL = -13.8101878 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.331717466 Relative adsorption of ion 1 on right wall = 0.806876038 Relative adsorption of ion 2 on left wall = 0.539952483 Relative adsorption of ion 2 on right wall = -0.310974336 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 76------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.01568 Bulk concentration of Na = 1.02590 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.438805549 0.0222330262 -0.416572523 Energies = -0.442614215 0.0234644529 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0519532572 0.0576123255 Na Dipole moment = 0.0521982956 0.0578511118 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.930930 -1.060000 -1.101135 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.91602 0.28763 Na: 0.91824 0.28818 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -97.8954569 Pol. potential at left wall /kT = 0.0109384235 Tot. potential at left wall /kT = -97.8845184 Ion potential at right wall /kT = 96.3036926 Pol. potential at right wall /kT = -0.0112883353 Tot. potential at right wall /kT = 96.2924042 ------------------------------------------------------------------------ Potential at left wall /mV = -2530.67971 Potential at right wall /mV = 2489.53127 ________________________________________________________________________ Capacitance of left DL = 0.419096418 Capacitance of right DL = 0.426023491 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.0197575378 Capacitance of right DL [F/m2] = 0.020084102 ________________________________________________________________________ Adsorption of ion 1 on left wall = -4.24469695 Adsorption of ion 1 on right wall = 9.83044341 Adsorption of ion 2 on left wall = 6.56311519 Adsorption of ion 2 on right wall = -3.93942867 ------------------------------------------------------------------------ net charge in left DL = 10.8078121 -12.3542364 net charge in right DL = -13.7698721 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.343582298 Relative adsorption of ion 1 on right wall = 0.795714366 Relative adsorption of ion 2 on left wall = 0.531244099 Relative adsorption of ion 2 on right wall = -0.318872695 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 77------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.01614 Bulk concentration of Na = 1.02649 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.438961778 0.0222106991 -0.416751079 Energies = -0.439033547 0.0198103939 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0519424057 0.0575979339 Na Dipole moment = 0.0521765814 0.0578231643 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.931949 -1.060000 -1.102154 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.91620 0.28755 Na: 0.91813 0.28828 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -97.3612979 Pol. potential at left wall /kT = 0.010962821 Tot. potential at left wall /kT = -97.3503351 Ion potential at right wall /kT = 95.9382292 Pol. potential at right wall /kT = -0.0112749782 Tot. potential at right wall /kT = 95.9269542 ------------------------------------------------------------------------ Potential at left wall /mV = -2516.87126 Potential at right wall /mV = 2480.08373 ________________________________________________________________________ Capacitance of left DL = 0.421395731 Capacitance of right DL = 0.427646368 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.0198659347 Capacitance of right DL [F/m2] = 0.0201606096 ________________________________________________________________________ Adsorption of ion 1 on left wall = -4.29106612 Adsorption of ion 1 on right wall = 9.74600747 Adsorption of ion 2 on left wall = 6.49269276 Adsorption of ion 2 on right wall = -4.03989598 ------------------------------------------------------------------------ net charge in left DL = 10.7837589 -12.3542364 net charge in right DL = -13.7859035 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.3473356 Relative adsorption of ion 1 on right wall = 0.788879793 Relative adsorption of ion 2 on left wall = 0.525543833 Relative adsorption of ion 2 on right wall = -0.327004911 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 78------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.01663 Bulk concentration of Na = 1.02694 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.438890456 0.0221860412 -0.416704415 Energies = -0.430437665 0.0202002549 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0519253394 0.0575794982 Na Dipole moment = 0.0521485395 0.0577888659 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.932873 -1.060000 -1.103077 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.91663 0.28701 Na: 0.91817 0.28837 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -97.2077807 Pol. potential at left wall /kT = 0.0109697603 Tot. potential at left wall /kT = -97.1968109 Ion potential at right wall /kT = 95.7650333 Pol. potential at right wall /kT = -0.0112702332 Tot. potential at right wall /kT = 95.753763 ------------------------------------------------------------------------ Potential at left wall /mV = -2512.90271 Potential at right wall /mV = 2475.60648 ________________________________________________________________________ Capacitance of left DL = 0.422061228 Capacitance of right DL = 0.428419788 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.0198973083 Capacitance of right DL [F/m2] = 0.0201970711 ________________________________________________________________________ Adsorption of ion 1 on left wall = -4.39115629 Adsorption of ion 1 on right wall = 9.70224542 Adsorption of ion 2 on left wall = 6.397285 Adsorption of ion 2 on right wall = -4.07404834 ------------------------------------------------------------------------ net charge in left DL = 10.7884413 -12.3542364 net charge in right DL = -13.7762938 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.355437288 Relative adsorption of ion 1 on right wall = 0.785337522 Relative adsorption of ion 2 on left wall = 0.517821157 Relative adsorption of ion 2 on right wall = -0.329769335 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 79------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.01709 Bulk concentration of Na = 1.02687 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.438826214 0.0221685027 -0.416657711 Energies = -0.420959017 0.0226570418 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0519140076 0.0575663574 Na Dipole moment = 0.0521185242 0.0577543779 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.933258 -1.060000 -1.103462 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.91676 0.28686 Na: 0.91830 0.28832 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -96.1496842 Pol. potential at left wall /kT = 0.0109743146 Tot. potential at left wall /kT = -96.1387099 Ion potential at right wall /kT = 95.4904315 Pol. potential at right wall /kT = -0.0112451165 Tot. potential at right wall /kT = 95.4791864 ------------------------------------------------------------------------ Potential at left wall /mV = -2485.55003 Potential at right wall /mV = 2468.50779 ________________________________________________________________________ Capacitance of left DL = 0.426705877 Capacitance of right DL = 0.429651795 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.0201162718 Capacitance of right DL [F/m2] = 0.0202551518 ________________________________________________________________________ Adsorption of ion 1 on left wall = -4.50084842 Adsorption of ion 1 on right wall = 9.67805453 Adsorption of ion 2 on left wall = 6.35673089 Adsorption of ion 2 on right wall = -4.01295688 ------------------------------------------------------------------------ net charge in left DL = 10.8575793 -12.3542364 net charge in right DL = -13.6910114 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.364316196 Relative adsorption of ion 1 on right wall = 0.783379417 Relative adsorption of ion 2 on left wall = 0.514538549 Relative adsorption of ion 2 on right wall = -0.324824355 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 80------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.01760 Bulk concentration of Na = 1.02740 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.438885932 0.0221581438 -0.416727788 Energies = -0.450966848 0.0206314882 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0518860558 0.0575365143 Na Dipole moment = 0.0521087614 0.0577456147 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.934281 -1.060000 -1.104485 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.91665 0.28703 Na: 0.91812 0.28821 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -93.4163888 Pol. potential at left wall /kT = 0.0109824462 Tot. potential at left wall /kT = -93.4054064 Ion potential at right wall /kT = 93.4152808 Pol. potential at right wall /kT = -0.0112061016 Tot. potential at right wall /kT = 93.4040747 ------------------------------------------------------------------------ Potential at left wall /mV = -2414.89205 Potential at right wall /mV = 2414.8634 ________________________________________________________________________ Capacitance of left DL = 0.439190979 Capacitance of right DL = 0.439196189 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.0207048593 Capacitance of right DL [F/m2] = 0.0207051049 ________________________________________________________________________ Adsorption of ion 1 on left wall = -4.62201236 Adsorption of ion 1 on right wall = 9.65137097 Adsorption of ion 2 on left wall = 6.21189557 Adsorption of ion 2 on right wall = -4.02337109 ------------------------------------------------------------------------ net charge in left DL = 10.8339079 -12.3542364 net charge in right DL = -13.6747421 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.374123677 Relative adsorption of ion 1 on right wall = 0.781219546 Relative adsorption of ion 2 on left wall = 0.502815015 Relative adsorption of ion 2 on right wall = -0.325667322 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 81------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.01737 Bulk concentration of Na = 1.02721 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.438758508 0.0221440799 -0.416614428 Energies = -0.432206419 0.0201860783 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0518641944 0.0575091173 Na Dipole moment = 0.0521017547 0.0577330944 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.933866 -1.060000 -1.104071 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.91635 0.28720 Na: 0.91797 0.28807 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -94.2047033 Pol. potential at left wall /kT = 0.0109688842 Tot. potential at left wall /kT = -94.1937344 Ion potential at right wall /kT = 93.8643076 Pol. potential at right wall /kT = -0.0111995359 Tot. potential at right wall /kT = 93.853108 ------------------------------------------------------------------------ Potential at left wall /mV = -2435.27064 Potential at right wall /mV = 2426.47112 ________________________________________________________________________ Capacitance of left DL = 0.435515785 Capacitance of right DL = 0.437095168 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.0205315989 Capacitance of right DL [F/m2] = 0.0206060561 ________________________________________________________________________ Adsorption of ion 1 on left wall = -4.63214196 Adsorption of ion 1 on right wall = 9.72866463 Adsorption of ion 2 on left wall = 6.20016293 Adsorption of ion 2 on right wall = -3.95606752 ------------------------------------------------------------------------ net charge in left DL = 10.8323049 -12.3542364 net charge in right DL = -13.6847321 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.374943606 Relative adsorption of ion 1 on right wall = 0.787475995 Relative adsorption of ion 2 on left wall = 0.501865329 Relative adsorption of ion 2 on right wall = -0.320219509 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 82------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.01702 Bulk concentration of Na = 1.02693 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.438742415 0.0221434503 -0.416598965 Energies = -0.431129536 0.0229385111 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0518719886 0.0575138916 Na Dipole moment = 0.0520903137 0.057720349 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.933242 -1.060000 -1.103446 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.91671 0.28745 Na: 0.91791 0.28844 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -95.6805229 Pol. potential at left wall /kT = 0.0109891267 Tot. potential at left wall /kT = -95.6695337 Ion potential at right wall /kT = 96.0169916 Pol. potential at right wall /kT = -0.0111704798 Tot. potential at right wall /kT = 96.0058212 ------------------------------------------------------------------------ Potential at left wall /mV = -2473.42181 Potential at right wall /mV = 2482.11981 ________________________________________________________________________ Capacitance of left DL = 0.428798193 Capacitance of right DL = 0.427295571 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.0202149103 Capacitance of right DL [F/m2] = 0.0201440719 ________________________________________________________________________ Adsorption of ion 1 on left wall = -4.63222843 Adsorption of ion 1 on right wall = 9.83060084 Adsorption of ion 2 on left wall = 6.20722694 Adsorption of ion 2 on right wall = -3.87997632 ------------------------------------------------------------------------ net charge in left DL = 10.8394554 -12.3542364 net charge in right DL = -13.7105772 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.374950606 Relative adsorption of ion 1 on right wall = 0.795727109 Relative adsorption of ion 2 on left wall = 0.502437117 Relative adsorption of ion 2 on right wall = -0.314060391 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 83------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.01708 Bulk concentration of Na = 1.02667 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.438812675 0.0221421708 -0.416670504 Energies = -0.467795305 0.0203676198 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0518857944 0.0575224411 Na Dipole moment = 0.0520828868 0.0577083771 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.933045 -1.060000 -1.103250 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.91630 0.28741 Na: 0.91803 0.28808 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -98.8796988 Pol. potential at left wall /kT = 0.0110175506 Tot. potential at left wall /kT = -98.8686812 Ion potential at right wall /kT = 100.148851 Pol. potential at right wall /kT = -0.0111512051 Tot. potential at right wall /kT = 100.1377 ------------------------------------------------------------------------ Potential at left wall /mV = -2556.12319 Potential at right wall /mV = 2588.93185 ________________________________________________________________________ Capacitance of left DL = 0.41492476 Capacitance of right DL = 0.409666559 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.0195608725 Capacitance of right DL [F/m2] = 0.0193129842 ________________________________________________________________________ Adsorption of ion 1 on left wall = -4.67793109 Adsorption of ion 1 on right wall = 9.85964321 Adsorption of ion 2 on left wall = 6.24130119 Adsorption of ion 2 on right wall = -3.83885945 ------------------------------------------------------------------------ net charge in left DL = 10.9192323 -12.3542364 net charge in right DL = -13.6985027 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.378649957 Relative adsorption of ion 1 on right wall = 0.798077912 Relative adsorption of ion 2 on left wall = 0.50519522 Relative adsorption of ion 2 on right wall = -0.310732231 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 84------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.01709 Bulk concentration of Na = 1.02660 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.438890608 0.0221319149 -0.416758693 Energies = -0.440721507 0.0205235287 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0518695183 0.057503937 Na Dipole moment = 0.0520865866 0.057707791 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.932997 -1.060000 -1.103202 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.91665 0.28766 Na: 0.91798 0.28797 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -99.2512238 Pol. potential at left wall /kT = 0.0110280571 Tot. potential at left wall /kT = -99.2401957 Ion potential at right wall /kT = 101.754765 Pol. potential at right wall /kT = -0.0111577465 Tot. potential at right wall /kT = 101.743607 ------------------------------------------------------------------------ Potential at left wall /mV = -2565.72743 Potential at right wall /mV = 2630.44606 ________________________________________________________________________ Capacitance of left DL = 0.413371581 Capacitance of right DL = 0.403201122 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.0194876508 Capacitance of right DL [F/m2] = 0.019008183 ________________________________________________________________________ Adsorption of ion 1 on left wall = -4.72773487 Adsorption of ion 1 on right wall = 9.90537624 Adsorption of ion 2 on left wall = 6.21683436 Adsorption of ion 2 on right wall = -3.79595929 ------------------------------------------------------------------------ net charge in left DL = 10.9445692 -12.3542364 net charge in right DL = -13.7013355 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.382681269 Relative adsorption of ion 1 on right wall = 0.801779722 Relative adsorption of ion 2 on left wall = 0.503214779 Relative adsorption of ion 2 on right wall = -0.307259725 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 85------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.01723 Bulk concentration of Na = 1.02659 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.438972366 0.02211844 -0.416853926 Energies = -0.45563476 0.0203695339 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0518603082 0.0574898315 Na Dipole moment = 0.0520757073 0.0576921342 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.933119 -1.060000 -1.103324 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.91661 0.28786 Na: 0.91801 0.28785 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -98.7448882 Pol. potential at left wall /kT = 0.0110117248 Tot. potential at left wall /kT = -98.7338765 Ion potential at right wall /kT = 101.797991 Pol. potential at right wall /kT = -0.0111752693 Tot. potential at right wall /kT = 101.786816 ------------------------------------------------------------------------ Potential at left wall /mV = -2552.63823 Potential at right wall /mV = 2631.5635 ________________________________________________________________________ Capacitance of left DL = 0.415491232 Capacitance of right DL = 0.403029911 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.0195875779 Capacitance of right DL [F/m2] = 0.0190001115 ________________________________________________________________________ Adsorption of ion 1 on left wall = -4.79087408 Adsorption of ion 1 on right wall = 9.92939258 Adsorption of ion 2 on left wall = 6.17417297 Adsorption of ion 2 on right wall = -3.75001526 ------------------------------------------------------------------------ net charge in left DL = 10.9650471 -12.3542364 net charge in right DL = -13.6794078 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.387792003 Relative adsorption of ion 1 on right wall = 0.803723698 Relative adsorption of ion 2 on left wall = 0.499761601 Relative adsorption of ion 2 on right wall = -0.303540837 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 86------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.01705 Bulk concentration of Na = 1.02636 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.439056353 0.0221097565 -0.416946597 Energies = -0.435620399 0.0217832991 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0518512344 0.0574737109 Na Dipole moment = 0.0520535535 0.0576682746 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.932721 -1.060000 -1.102925 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.91653 0.28798 Na: 0.91832 0.28775 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -97.2246518 Pol. potential at left wall /kT = 0.0109881985 Tot. potential at left wall /kT = -97.2136636 Ion potential at right wall /kT = 100.197935 Pol. potential at right wall /kT = -0.0111603318 Tot. potential at right wall /kT = 100.186775 ------------------------------------------------------------------------ Potential at left wall /mV = -2513.33884 Potential at right wall /mV = 2590.20071 ________________________________________________________________________ Capacitance of left DL = 0.421987989 Capacitance of right DL = 0.409465876 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.0198938556 Capacitance of right DL [F/m2] = 0.0193035234 ________________________________________________________________________ Adsorption of ion 1 on left wall = -4.78530395 Adsorption of ion 1 on right wall = 9.97561077 Adsorption of ion 2 on left wall = 6.17431778 Adsorption of ion 2 on right wall = -3.68397679 ------------------------------------------------------------------------ net charge in left DL = 10.9596217 -12.3542364 net charge in right DL = -13.6595876 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.387341135 Relative adsorption of ion 1 on right wall = 0.807464778 Relative adsorption of ion 2 on left wall = 0.499773322 Relative adsorption of ion 2 on right wall = -0.298195426 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 87------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.01666 Bulk concentration of Na = 1.02577 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.439060349 0.0220984166 -0.416961932 Energies = -0.4544122 0.0198193949 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0518294232 0.0574403693 Na Dipole moment = 0.0520399883 0.0576553587 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.931758 -1.060000 -1.101963 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.91642 0.28811 Na: 0.91838 0.28787 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -94.5151625 Pol. potential at left wall /kT = 0.0109516197 Tot. potential at left wall /kT = -94.5042109 Ion potential at right wall /kT = 97.3505685 Pol. potential at right wall /kT = -0.0111522209 Tot. potential at right wall /kT = 97.3394162 ------------------------------------------------------------------------ Potential at left wall /mV = -2443.29627 Potential at right wall /mV = 2516.59389 ________________________________________________________________________ Capacitance of left DL = 0.434085222 Capacitance of right DL = 0.421442175 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.0204641577 Capacitance of right DL [F/m2] = 0.0198681242 ________________________________________________________________________ Adsorption of ion 1 on left wall = -4.75640132 Adsorption of ion 1 on right wall = 10.058863 Adsorption of ion 2 on left wall = 6.21061003 Adsorption of ion 2 on right wall = -3.54716774 ------------------------------------------------------------------------ net charge in left DL = 10.9670114 -12.3542364 net charge in right DL = -13.6060308 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.385001643 Relative adsorption of ion 1 on right wall = 0.814203541 Relative adsorption of ion 2 on left wall = 0.502710958 Relative adsorption of ion 2 on right wall = -0.287121569 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 88------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.01605 Bulk concentration of Na = 1.02515 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.439368818 0.0220798415 -0.417288977 Energies = -0.475363938 0.0202587962 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.05180644 0.0574135067 Na Dipole moment = 0.0520094595 0.0576232013 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.930552 -1.060000 -1.100757 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.91624 0.28775 Na: 0.91814 0.28796 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -92.2549191 Pol. potential at left wall /kT = 0.0109166837 Tot. potential at left wall /kT = -92.2440024 Ion potential at right wall /kT = 94.7439017 Pol. potential at right wall /kT = -0.0111510189 Tot. potential at right wall /kT = 94.7327507 ------------------------------------------------------------------------ Potential at left wall /mV = -2384.86708 Potential at right wall /mV = 2449.20937 ________________________________________________________________________ Capacitance of left DL = 0.4447203 Capacitance of right DL = 0.433037215 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.0209655291 Capacitance of right DL [F/m2] = 0.0204147512 ________________________________________________________________________ Adsorption of ion 1 on left wall = -4.73871832 Adsorption of ion 1 on right wall = 10.2189635 Adsorption of ion 2 on left wall = 6.20665322 Adsorption of ion 2 on right wall = -3.36407406 ------------------------------------------------------------------------ net charge in left DL = 10.9453715 -12.3542364 net charge in right DL = -13.5830376 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.383570312 Relative adsorption of ion 1 on right wall = 0.827162695 Relative adsorption of ion 2 on left wall = 0.502390678 Relative adsorption of ion 2 on right wall = -0.272301253 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 89------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.01559 Bulk concentration of Na = 1.02485 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.439647393 0.0220678666 -0.417579526 Energies = -0.462223784 0.0204419596 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0518058229 0.0574087962 Na Dipole moment = 0.0519915376 0.0576041047 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.929810 -1.060000 -1.100015 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.91653 0.28774 Na: 0.91792 0.28827 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -88.4328785 Pol. potential at left wall /kT = 0.0109094625 Tot. potential at left wall /kT = -88.4219691 Ion potential at right wall /kT = 90.0994942 Pol. potential at right wall /kT = -0.0111679211 Tot. potential at right wall /kT = 90.0883262 ------------------------------------------------------------------------ Potential at left wall /mV = -2286.06412 Potential at right wall /mV = 2329.14754 ________________________________________________________________________ Capacitance of left DL = 0.463940968 Capacitance of right DL = 0.455359219 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.0218716525 Capacitance of right DL [F/m2] = 0.0214670815 ________________________________________________________________________ Adsorption of ion 1 on left wall = -4.69414476 Adsorption of ion 1 on right wall = 10.3074882 Adsorption of ion 2 on left wall = 6.19092444 Adsorption of ion 2 on right wall = -3.26219915 ------------------------------------------------------------------------ net charge in left DL = 10.8850692 -12.3542364 net charge in right DL = -13.5696873 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.379962355 Relative adsorption of ion 1 on right wall = 0.834328229 Relative adsorption of ion 2 on left wall = 0.50111753 Relative adsorption of ion 2 on right wall = -0.264055101 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 90------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.01587 Bulk concentration of Na = 1.02505 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.439743211 0.022040757 -0.417702454 Energies = -0.447936298 0.0201767532 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0517936686 0.0573947842 Na Dipole moment = 0.0519593149 0.0575666854 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.930279 -1.060000 -1.100484 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.91638 0.28754 Na: 0.91789 0.28843 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -90.8218749 Pol. potential at left wall /kT = 0.0109251795 Tot. potential at left wall /kT = -90.8109498 Ion potential at right wall /kT = 92.771394 Pol. potential at right wall /kT = -0.0111680831 Tot. potential at right wall /kT = 92.760226 ------------------------------------------------------------------------ Potential at left wall /mV = -2347.82168 Potential at right wall /mV = 2398.21839 ________________________________________________________________________ Capacitance of left DL = 0.451737374 Capacitance of right DL = 0.442244463 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.0212963362 Capacitance of right DL [F/m2] = 0.0208488102 ________________________________________________________________________ Adsorption of ion 1 on left wall = -4.76556269 Adsorption of ion 1 on right wall = 10.2976077 Adsorption of ion 2 on left wall = 6.15319721 Adsorption of ion 2 on right wall = -3.28181019 ------------------------------------------------------------------------ net charge in left DL = 10.9187599 -12.3542364 net charge in right DL = -13.5794179 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.3857432 Relative adsorption of ion 1 on right wall = 0.833528462 Relative adsorption of ion 2 on left wall = 0.498063741 Relative adsorption of ion 2 on right wall = -0.265642495 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 91------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.01641 Bulk concentration of Na = 1.02561 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.439664927 0.0220519828 -0.417612944 Energies = -0.439597637 0.0209217145 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0518172798 0.0574185524 Na Dipole moment = 0.0519650909 0.057569584 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.931368 -1.060000 -1.101572 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.91613 0.28767 Na: 0.91763 0.28860 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -90.4631009 Pol. potential at left wall /kT = 0.0109042791 Tot. potential at left wall /kT = -90.4521967 Ion potential at right wall /kT = 91.9134471 Pol. potential at right wall /kT = -0.0111903657 Tot. potential at right wall /kT = 91.9022568 ------------------------------------------------------------------------ Potential at left wall /mV = -2338.54708 Potential at right wall /mV = 2376.03974 ________________________________________________________________________ Capacitance of left DL = 0.453528951 Capacitance of right DL = 0.446372501 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.0213807969 Capacitance of right DL [F/m2] = 0.0210434191 ________________________________________________________________________ Adsorption of ion 1 on left wall = -4.92621508 Adsorption of ion 1 on right wall = 10.3002611 Adsorption of ion 2 on left wall = 5.98325513 Adsorption of ion 2 on right wall = -3.2758804 ------------------------------------------------------------------------ net charge in left DL = 10.9094702 -12.3542364 net charge in right DL = -13.5761415 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.39874703 Relative adsorption of ion 1 on right wall = 0.833743241 Relative adsorption of ion 2 on left wall = 0.484307967 Relative adsorption of ion 2 on right wall = -0.265162515 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 92------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.01672 Bulk concentration of Na = 1.02580 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.439624559 0.0220426528 -0.417581906 Energies = -0.425279844 0.0217917239 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0518175344 0.0574174217 Na Dipole moment = 0.051956855 0.0575644231 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.931851 -1.060000 -1.102055 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.91633 0.28802 Na: 0.91775 0.28835 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -89.6037267 Pol. potential at left wall /kT = 0.0109127893 Tot. potential at left wall /kT = -89.5928139 Ion potential at right wall /kT = 91.3333512 Pol. potential at right wall /kT = -0.0112045566 Tot. potential at right wall /kT = 91.3221467 ------------------------------------------------------------------------ Potential at left wall /mV = -2316.33153 Potential at right wall /mV = 2361.04378 ________________________________________________________________________ Capacitance of left DL = 0.457878671 Capacitance of right DL = 0.449207598 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.0215858565 Capacitance of right DL [F/m2] = 0.0211770745 ________________________________________________________________________ Adsorption of ion 1 on left wall = -5.03273195 Adsorption of ion 1 on right wall = 10.3186594 Adsorption of ion 2 on left wall = 5.88718841 Adsorption of ion 2 on right wall = -3.23452173 ------------------------------------------------------------------------ net charge in left DL = 10.9199204 -12.3542364 net charge in right DL = -13.5531811 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.40736892 Relative adsorption of ion 1 on right wall = 0.835232466 Relative adsorption of ion 2 on left wall = 0.476531953 Relative adsorption of ion 2 on right wall = -0.261814783 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 93------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.01718 Bulk concentration of Na = 1.02616 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.439424083 0.0220581634 -0.417365919 Energies = -0.403780401 0.0239756594 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0518253899 0.0574237191 Na Dipole moment = 0.051985203 0.0576059001 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.932648 -1.060000 -1.102852 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.91622 0.28785 Na: 0.91807 0.28836 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -92.3039207 Pol. potential at left wall /kT = 0.0109128411 Tot. potential at left wall /kT = -92.2930078 Ion potential at right wall /kT = 93.1704628 Pol. potential at right wall /kT = -0.0112295967 Tot. potential at right wall /kT = 93.1592332 ------------------------------------------------------------------------ Potential at left wall /mV = -2386.13381 Potential at right wall /mV = 2408.53465 ________________________________________________________________________ Capacitance of left DL = 0.44448421 Capacitance of right DL = 0.440350236 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.020954399 Capacitance of right DL [F/m2] = 0.0207595103 ________________________________________________________________________ Adsorption of ion 1 on left wall = -5.18821892 Adsorption of ion 1 on right wall = 10.3411144 Adsorption of ion 2 on left wall = 5.76858573 Adsorption of ion 2 on right wall = -3.21868309 ------------------------------------------------------------------------ net charge in left DL = 10.9568046 -12.3542364 net charge in right DL = -13.5597975 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.419954641 Relative adsorption of ion 1 on right wall = 0.837050066 Relative adsorption of ion 2 on left wall = 0.46693179 Relative adsorption of ion 2 on right wall = -0.260532742 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 94------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.01767 Bulk concentration of Na = 1.02643 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.439328598 0.0220601574 -0.417268441 Energies = -0.452338787 0.0207440892 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0518355432 0.0574306929 Na Dipole moment = 0.0519793558 0.0576001891 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.933399 -1.060000 -1.103604 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.91634 0.28783 Na: 0.91792 0.28854 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -89.6880089 Pol. potential at left wall /kT = 0.0109074996 Tot. potential at left wall /kT = -89.6771014 Ion potential at right wall /kT = 91.2438658 Pol. potential at right wall /kT = -0.0112300716 Tot. potential at right wall /kT = 91.2326357 ------------------------------------------------------------------------ Potential at left wall /mV = -2318.5103 Potential at right wall /mV = 2358.7305 ________________________________________________________________________ Capacitance of left DL = 0.45744839 Capacitance of right DL = 0.449648148 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.0215655717 Capacitance of right DL [F/m2] = 0.0211978435 ________________________________________________________________________ Adsorption of ion 1 on left wall = -5.29706631 Adsorption of ion 1 on right wall = 10.3056713 Adsorption of ion 2 on left wall = 5.67383588 Adsorption of ion 2 on right wall = -3.20196554 ------------------------------------------------------------------------ net charge in left DL = 10.9709022 -12.3542364 net charge in right DL = -13.5076368 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.428765173 Relative adsorption of ion 1 on right wall = 0.83418116 Relative adsorption of ion 2 on left wall = 0.459262368 Relative adsorption of ion 2 on right wall = -0.259179558 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 95------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.01782 Bulk concentration of Na = 1.02617 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.439489344 0.0220427067 -0.417446637 Energies = -0.445491141 0.0208445929 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0518322921 0.0574228899 Na Dipole moment = 0.0519546969 0.0575753646 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.933292 -1.060000 -1.103496 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.91662 0.28765 Na: 0.91809 0.28851 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -88.3145145 Pol. potential at left wall /kT = 0.0109291635 Tot. potential at left wall /kT = -88.3035853 Ion potential at right wall /kT = 90.0883891 Pol. potential at right wall /kT = -0.0112233956 Tot. potential at right wall /kT = 90.0771657 ------------------------------------------------------------------------ Potential at left wall /mV = -2283.00431 Potential at right wall /mV = 2328.86046 ________________________________________________________________________ Capacitance of left DL = 0.464562768 Capacitance of right DL = 0.45541535 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.0219009661 Capacitance of right DL [F/m2] = 0.0214697277 ________________________________________________________________________ Adsorption of ion 1 on left wall = -5.35669402 Adsorption of ion 1 on right wall = 10.3227165 Adsorption of ion 2 on left wall = 5.66183295 Adsorption of ion 2 on right wall = -3.11505126 ------------------------------------------------------------------------ net charge in left DL = 11.018527 -12.3542364 net charge in right DL = -13.4377678 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.433591672 Relative adsorption of ion 1 on right wall = 0.835560867 Relative adsorption of ion 2 on left wall = 0.458290805 Relative adsorption of ion 2 on right wall = -0.252144378 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 96------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.01776 Bulk concentration of Na = 1.02612 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.439575269 0.0220358111 -0.417539458 Energies = -0.44306149 0.0229137354 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0518392586 0.0574294066 Na Dipole moment = 0.0519500125 0.0575707221 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.933183 -1.060000 -1.103388 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.91662 0.28769 Na: 0.91778 0.28855 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -88.7540426 Pol. potential at left wall /kT = 0.0109379809 Tot. potential at left wall /kT = -88.7431046 Ion potential at right wall /kT = 90.0773614 Pol. potential at right wall /kT = -0.0112483951 Tot. potential at right wall /kT = 90.066113 ------------------------------------------------------------------------ Potential at left wall /mV = -2294.36648 Potential at right wall /mV = 2328.57538 ________________________________________________________________________ Capacitance of left DL = 0.462262159 Capacitance of right DL = 0.455471105 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.021792508 Capacitance of right DL [F/m2] = 0.0214723562 ________________________________________________________________________ Adsorption of ion 1 on left wall = -5.32264642 Adsorption of ion 1 on right wall = 10.3060341 Adsorption of ion 2 on left wall = 5.69675804 Adsorption of ion 2 on right wall = -3.13528363 ------------------------------------------------------------------------ net charge in left DL = 11.0194045 -12.3542364 net charge in right DL = -13.4413178 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.430835726 Relative adsorption of ion 1 on right wall = 0.834210531 Relative adsorption of ion 2 on left wall = 0.461117777 Relative adsorption of ion 2 on right wall = -0.253782065 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 97------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.01799 Bulk concentration of Na = 1.02615 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.43962109 0.0220291056 -0.417591984 Energies = -0.444865964 0.0201946051 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0518408091 0.0574325772 Na Dipole moment = 0.0519384019 0.0575565458 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.933444 -1.060000 -1.103648 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.91668 0.28784 Na: 0.91792 0.28866 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -91.9976335 Pol. potential at left wall /kT = 0.0109378203 Tot. potential at left wall /kT = -91.9866956 Ion potential at right wall /kT = 93.6571991 Pol. potential at right wall /kT = -0.0112550659 Tot. potential at right wall /kT = 93.645944 ------------------------------------------------------------------------ Potential at left wall /mV = -2378.21603 Potential at right wall /mV = 2421.11719 ________________________________________________________________________ Capacitance of left DL = 0.445964029 Capacitance of right DL = 0.438061737 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.0210241624 Capacitance of right DL [F/m2] = 0.0206516232 ________________________________________________________________________ Adsorption of ion 1 on left wall = -5.32148716 Adsorption of ion 1 on right wall = 10.2377706 Adsorption of ion 2 on left wall = 5.75650483 Adsorption of ion 2 on right wall = -3.20475978 ------------------------------------------------------------------------ net charge in left DL = 11.077992 -12.3542364 net charge in right DL = -13.4425303 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.430741891 Relative adsorption of ion 1 on right wall = 0.828685013 Relative adsorption of ion 2 on left wall = 0.465953915 Relative adsorption of ion 2 on right wall = -0.259405735 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 98------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.01815 Bulk concentration of Na = 1.02600 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.439707878 0.0220047396 -0.417703139 Energies = -0.455099232 0.0198996915 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0518238575 0.0574136503 Na Dipole moment = 0.0519064419 0.057520724 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.933443 -1.060000 -1.103648 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.91647 0.28778 Na: 0.91793 0.28890 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -92.8275422 Pol. potential at left wall /kT = 0.0109178808 Tot. potential at left wall /kT = -92.8166244 Ion potential at right wall /kT = 93.7272374 Pol. potential at right wall /kT = -0.0112696784 Tot. potential at right wall /kT = 93.7159677 ------------------------------------------------------------------------ Potential at left wall /mV = -2399.66987 Potential at right wall /mV = 2422.92774 ________________________________________________________________________ Capacitance of left DL = 0.441976964 Capacitance of right DL = 0.437734392 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.0208361995 Capacitance of right DL [F/m2] = 0.0206361911 ________________________________________________________________________ Adsorption of ion 1 on left wall = -5.36194085 Adsorption of ion 1 on right wall = 10.2341408 Adsorption of ion 2 on left wall = 5.76127688 Adsorption of ion 2 on right wall = -3.16494081 ------------------------------------------------------------------------ net charge in left DL = 11.1232177 -12.3542364 net charge in right DL = -13.3990816 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.43401637 Relative adsorption of ion 1 on right wall = 0.828391204 Relative adsorption of ion 2 on left wall = 0.466340183 Relative adsorption of ion 2 on right wall = -0.256182633 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 99------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.01810 Bulk concentration of Na = 1.02587 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.439813675 0.02198263 -0.417831045 Energies = -0.462439049 0.0196210515 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.051812924 0.0573987846 Na Dipole moment = 0.0518742656 0.0574856364 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.933278 -1.060000 -1.103482 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.91647 0.28777 Na: 0.91811 0.28885 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -94.2192846 Pol. potential at left wall /kT = 0.0109085714 Tot. potential at left wall /kT = -94.2083761 Ion potential at right wall /kT = 94.8340581 Pol. potential at right wall /kT = -0.0112746109 Tot. potential at right wall /kT = 94.8227835 ------------------------------------------------------------------------ Potential at left wall /mV = -2435.64758 Potential at right wall /mV = 2451.53999 ________________________________________________________________________ Capacitance of left DL = 0.435448385 Capacitance of right DL = 0.432625537 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.0205284215 Capacitance of right DL [F/m2] = 0.0203953435 ________________________________________________________________________ Adsorption of ion 1 on left wall = -5.41144146 Adsorption of ion 1 on right wall = 10.2954811 Adsorption of ion 2 on left wall = 5.73637463 Adsorption of ion 2 on right wall = -3.10277688 ------------------------------------------------------------------------ net charge in left DL = 11.1478161 -12.3542364 net charge in right DL = -13.398258 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.438023142 Relative adsorption of ion 1 on right wall = 0.833356328 Relative adsorption of ion 2 on left wall = 0.464324499 Relative adsorption of ion 2 on right wall = -0.251150842 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 100------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.01770 Bulk concentration of Na = 1.02533 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.439963035 0.0219712482 -0.417991787 Energies = -0.445128914 0.0218135903 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0518067251 0.0573892038 Na Dipole moment = 0.0518574193 0.0574699226 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.932361 -1.060000 -1.102566 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.91660 0.28786 Na: 0.91813 0.28852 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -93.2364139 Pol. potential at left wall /kT = 0.0109043169 Tot. potential at left wall /kT = -93.2255095 Ion potential at right wall /kT = 93.3663841 Pol. potential at right wall /kT = -0.0112804471 Tot. potential at right wall /kT = 93.3551036 ------------------------------------------------------------------------ Potential at left wall /mV = -2410.23954 Potential at right wall /mV = 2413.59938 ________________________________________________________________________ Capacitance of left DL = 0.440038753 Capacitance of right DL = 0.439426199 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.020744826 Capacitance of right DL [F/m2] = 0.0207159483 ________________________________________________________________________ Adsorption of ion 1 on left wall = -5.35814912 Adsorption of ion 1 on right wall = 10.3589042 Adsorption of ion 2 on left wall = 5.79896371 Adsorption of ion 2 on right wall = -3.01059629 ------------------------------------------------------------------------ net charge in left DL = 11.1571128 -12.3542364 net charge in right DL = -13.3695005 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.433709453 Relative adsorption of ion 1 on right wall = 0.838490041 Relative adsorption of ion 2 on left wall = 0.469390702 Relative adsorption of ion 2 on right wall = -0.243689386 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 101------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.01767 Bulk concentration of Na = 1.02520 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.440136825 0.021952298 -0.418184527 Energies = -0.460805503 0.0192329727 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.051791305 0.0573688657 Na Dipole moment = 0.0518413109 0.0574524545 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.932201 -1.060000 -1.102405 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.91682 0.28794 Na: 0.91803 0.28859 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -92.4379855 Pol. potential at left wall /kT = 0.0108781921 Tot. potential at left wall /kT = -92.4271073 Ion potential at right wall /kT = 91.3868169 Pol. potential at right wall /kT = -0.0113142448 Tot. potential at right wall /kT = 91.3755026 ------------------------------------------------------------------------ Potential at left wall /mV = -2389.5995 Potential at right wall /mV = 2362.42591 ________________________________________________________________________ Capacitance of left DL = 0.443839565 Capacitance of right DL = 0.44894479 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.0209240084 Capacitance of right DL [F/m2] = 0.0211646849 ________________________________________________________________________ Adsorption of ion 1 on left wall = -5.39136371 Adsorption of ion 1 on right wall = 10.3999894 Adsorption of ion 2 on left wall = 5.76859259 Adsorption of ion 2 on right wall = -2.94042391 ------------------------------------------------------------------------ net charge in left DL = 11.1599563 -12.3542364 net charge in right DL = -13.3404133 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.436397971 Relative adsorption of ion 1 on right wall = 0.841815639 Relative adsorption of ion 2 on left wall = 0.466932345 Relative adsorption of ion 2 on right wall = -0.238009361 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 102------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.01749 Bulk concentration of Na = 1.02531 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.440175071 0.0219338976 -0.418241173 Energies = -0.441583298 0.020785032 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0517677423 0.0573398054 Na Dipole moment = 0.0518222976 0.0574292959 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.932130 -1.060000 -1.102334 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.91663 0.28747 Na: 0.91829 0.28875 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -91.048079 Pol. potential at left wall /kT = 0.0108566532 Tot. potential at left wall /kT = -91.0372223 Ion potential at right wall /kT = 89.6811526 Pol. potential at right wall /kT = -0.0113140973 Tot. potential at right wall /kT = 89.6698385 ------------------------------------------------------------------------ Potential at left wall /mV = -2353.66925 Potential at right wall /mV = 2318.33305 ________________________________________________________________________ Capacitance of left DL = 0.450615057 Capacitance of right DL = 0.457483363 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.0212434266 Capacitance of right DL [F/m2] = 0.0215672204 ________________________________________________________________________ Adsorption of ion 1 on left wall = -5.35690461 Adsorption of ion 1 on right wall = 10.4202065 Adsorption of ion 2 on left wall = 5.74247064 Adsorption of ion 2 on right wall = -2.9482091 ------------------------------------------------------------------------ net charge in left DL = 11.0993752 -12.3542364 net charge in right DL = -13.3684156 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.433608717 Relative adsorption of ion 1 on right wall = 0.843452087 Relative adsorption of ion 2 on left wall = 0.464817933 Relative adsorption of ion 2 on right wall = -0.238639524 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 103------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.01732 Bulk concentration of Na = 1.02536 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.440116954 0.0219280286 -0.418188925 Energies = -0.420511528 0.0234052996 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0517586827 0.0573317506 Na Dipole moment = 0.0518169451 0.0574203981 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.932014 -1.060000 -1.102218 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.91686 0.28784 Na: 0.91822 0.28872 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -93.1955949 Pol. potential at left wall /kT = 0.0108431715 Tot. potential at left wall /kT = -93.1847518 Ion potential at right wall /kT = 91.3540183 Pol. potential at right wall /kT = -0.0113164299 Tot. potential at right wall /kT = 91.3427019 ------------------------------------------------------------------------ Potential at left wall /mV = -2409.18434 Potential at right wall /mV = 2361.57804 ________________________________________________________________________ Capacitance of left DL = 0.440231487 Capacitance of right DL = 0.449105973 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.0207539121 Capacitance of right DL [F/m2] = 0.0211722836 ________________________________________________________________________ Adsorption of ion 1 on left wall = -5.34883717 Adsorption of ion 1 on right wall = 10.4591369 Adsorption of ion 2 on left wall = 5.73657166 Adsorption of ion 2 on right wall = -2.95522122 ------------------------------------------------------------------------ net charge in left DL = 11.0854088 -12.3542364 net charge in right DL = -13.4143582 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.432955708 Relative adsorption of ion 1 on right wall = 0.846603268 Relative adsorption of ion 2 on left wall = 0.464340446 Relative adsorption of ion 2 on right wall = -0.239207113 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 104------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.01712 Bulk concentration of Na = 1.02489 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.44001472 0.0219389237 -0.418075796 Energies = -0.454189138 0.0200797267 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0517655687 0.0573371332 Na Dipole moment = 0.0518275294 0.0574342345 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.931365 -1.060000 -1.101569 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.91692 0.28796 Na: 0.91835 0.28902 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -93.7759136 Pol. potential at left wall /kT = 0.0108393971 Tot. potential at left wall /kT = -93.7650742 Ion potential at right wall /kT = 91.3522935 Pol. potential at right wall /kT = -0.0113127102 Tot. potential at right wall /kT = 91.3409808 ------------------------------------------------------------------------ Potential at left wall /mV = -2424.18606 Potential at right wall /mV = 2361.53345 ________________________________________________________________________ Capacitance of left DL = 0.437507178 Capacitance of right DL = 0.449114453 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.0206254795 Capacitance of right DL [F/m2] = 0.0211726834 ________________________________________________________________________ Adsorption of ion 1 on left wall = -5.28113761 Adsorption of ion 1 on right wall = 10.4493367 Adsorption of ion 2 on left wall = 5.84255343 Adsorption of ion 2 on right wall = -2.92667734 ------------------------------------------------------------------------ net charge in left DL = 11.123691 -12.3542364 net charge in right DL = -13.3760141 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.427475841 Relative adsorption of ion 1 on right wall = 0.845810003 Relative adsorption of ion 2 on left wall = 0.472919024 Relative adsorption of ion 2 on right wall = -0.236896659 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 105------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.01707 Bulk concentration of Na = 1.02454 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.440138401 0.0219230653 -0.418215335 Energies = -0.416742679 0.0214771819 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.051741075 0.057310159 Na Dipole moment = 0.0518275085 0.0574329216 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.930963 -1.060000 -1.101168 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.91698 0.28816 Na: 0.91829 0.28920 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -91.4786205 Pol. potential at left wall /kT = 0.0108479104 Tot. potential at left wall /kT = -91.4677726 Ion potential at right wall /kT = 89.5102949 Pol. potential at right wall /kT = -0.0113136891 Tot. potential at right wall /kT = 89.4989812 ------------------------------------------------------------------------ Potential at left wall /mV = -2364.79911 Potential at right wall /mV = 2313.91624 ________________________________________________________________________ Capacitance of left DL = 0.44849425 Capacitance of right DL = 0.458356609 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.0211434451 Capacitance of right DL [F/m2] = 0.021608388 ________________________________________________________________________ Adsorption of ion 1 on left wall = -5.20922924 Adsorption of ion 1 on right wall = 10.3928152 Adsorption of ion 2 on left wall = 5.94022198 Adsorption of ion 2 on right wall = -2.92057802 ------------------------------------------------------------------------ net charge in left DL = 11.1494512 -12.3542364 net charge in right DL = -13.3133932 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.421655298 Relative adsorption of ion 1 on right wall = 0.841234929 Relative adsorption of ion 2 on left wall = 0.480824697 Relative adsorption of ion 2 on right wall = -0.236402957 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 106------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.01709 Bulk concentration of Na = 1.02444 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.440088582 0.0219095863 -0.418178996 Energies = -0.44630814 0.0207124689 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0517350419 0.0573055731 Na Dipole moment = 0.0518220731 0.0574294924 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.930893 -1.060000 -1.101097 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.91683 0.28831 Na: 0.91820 0.28936 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -94.741795 Pol. potential at left wall /kT = 0.0108614979 Tot. potential at left wall /kT = -94.7309335 Ion potential at right wall /kT = 92.7447269 Pol. potential at right wall /kT = -0.011335028 Tot. potential at right wall /kT = 92.7333919 ------------------------------------------------------------------------ Potential at left wall /mV = -2449.15491 Potential at right wall /mV = 2397.52902 ________________________________________________________________________ Capacitance of left DL = 0.433046844 Capacitance of right DL = 0.442371622 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.0204152052 Capacitance of right DL [F/m2] = 0.0208548049 ________________________________________________________________________ Adsorption of ion 1 on left wall = -5.19085491 Adsorption of ion 1 on right wall = 10.368013 Adsorption of ion 2 on left wall = 6.00391565 Adsorption of ion 2 on right wall = -2.95695228 ------------------------------------------------------------------------ net charge in left DL = 11.1947706 -12.3542364 net charge in right DL = -13.3249653 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.420168008 Relative adsorption of ion 1 on right wall = 0.839227344 Relative adsorption of ion 2 on left wall = 0.48598031 Relative adsorption of ion 2 on right wall = -0.239347231 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 107------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.01717 Bulk concentration of Na = 1.02459 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.440047351 0.0218938468 -0.418153504 Energies = -0.417239981 0.0208821239 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0517248467 0.0572977129 Na Dipole moment = 0.0518109913 0.0574190641 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.931115 -1.060000 -1.101320 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.91664 0.28821 Na: 0.91822 0.28970 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -97.4989083 Pol. potential at left wall /kT = 0.010873709 Tot. potential at left wall /kT = -97.4880346 Ion potential at right wall /kT = 95.1853904 Pol. potential at right wall /kT = -0.0113508059 Tot. potential at right wall /kT = 95.1740396 ------------------------------------------------------------------------ Potential at left wall /mV = -2520.4286 Potential at right wall /mV = 2460.62222 ________________________________________________________________________ Capacitance of left DL = 0.420800971 Capacitance of right DL = 0.431028702 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.0198378958 Capacitance of right DL [F/m2] = 0.0203200636 ________________________________________________________________________ Adsorption of ion 1 on left wall = -5.18677354 Adsorption of ion 1 on right wall = 10.3411891 Adsorption of ion 2 on left wall = 6.02178424 Adsorption of ion 2 on right wall = -3.01794161 ------------------------------------------------------------------------ net charge in left DL = 11.2085578 -12.3542364 net charge in right DL = -13.3591307 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.419837646 Relative adsorption of ion 1 on right wall = 0.837056109 Relative adsorption of ion 2 on left wall = 0.487426664 Relative adsorption of ion 2 on right wall = -0.244283945 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 108------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.01719 Bulk concentration of Na = 1.02487 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.439942479 0.0218868619 -0.418055617 Energies = -0.428031877 0.0212808876 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0517100676 0.0572878989 Na Dipole moment = 0.0518126119 0.0574247464 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.931407 -1.060000 -1.101612 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.91649 0.28818 Na: 0.91847 0.28982 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -101.629444 Pol. potential at left wall /kT = 0.0108685754 Tot. potential at left wall /kT = -101.618576 Ion potential at right wall /kT = 99.2739045 Pol. potential at right wall /kT = -0.0113749044 Tot. potential at right wall /kT = 99.2625296 ------------------------------------------------------------------------ Potential at left wall /mV = -2627.20642 Potential at right wall /mV = 2566.31374 ________________________________________________________________________ Capacitance of left DL = 0.403698314 Capacitance of right DL = 0.41327714 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.0190316222 Capacitance of right DL [F/m2] = 0.0194831985 ________________________________________________________________________ Adsorption of ion 1 on left wall = -5.20465698 Adsorption of ion 1 on right wall = 10.352664 Adsorption of ion 2 on left wall = 6.00502403 Adsorption of ion 2 on right wall = -3.08155622 ------------------------------------------------------------------------ net charge in left DL = 11.209681 -12.3542364 net charge in right DL = -13.4342202 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.421285201 Relative adsorption of ion 1 on right wall = 0.837984935 Relative adsorption of ion 2 on left wall = 0.486070027 Relative adsorption of ion 2 on right wall = -0.249433159 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 109------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.01731 Bulk concentration of Na = 1.02509 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.439968541 0.0218847403 -0.418083801 Energies = -0.441152462 0.023255007 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0517052038 0.0572841392 Na Dipole moment = 0.0518018855 0.0574182128 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.931742 -1.060000 -1.101947 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.91644 0.28822 Na: 0.91861 0.28995 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -106.395863 Pol. potential at left wall /kT = 0.0108558187 Tot. potential at left wall /kT = -106.385008 Ion potential at right wall /kT = 103.790276 Pol. potential at right wall /kT = -0.0113788464 Tot. potential at right wall /kT = 103.778898 ------------------------------------------------------------------------ Potential at left wall /mV = -2750.42236 Potential at right wall /mV = 2683.06575 ________________________________________________________________________ Capacitance of left DL = 0.385613068 Capacitance of right DL = 0.395293631 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.0181790262 Capacitance of right DL [F/m2] = 0.0186353987 ________________________________________________________________________ Adsorption of ion 1 on left wall = -5.22833029 Adsorption of ion 1 on right wall = 10.3421529 Adsorption of ion 2 on left wall = 6.00757125 Adsorption of ion 2 on right wall = -3.14917493 ------------------------------------------------------------------------ net charge in left DL = 11.2359015 -12.3542364 net charge in right DL = -13.4913278 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.423201411 Relative adsorption of ion 1 on right wall = 0.837134124 Relative adsorption of ion 2 on left wall = 0.486276208 Relative adsorption of ion 2 on right wall = -0.254906481 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 110------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.01745 Bulk concentration of Na = 1.02515 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.439980058 0.0218832728 -0.418096786 Energies = -0.450987407 0.0204385039 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0517013242 0.0572827377 Na Dipole moment = 0.0517965708 0.0574129709 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.931935 -1.060000 -1.102140 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.91637 0.28825 Na: 0.91852 0.29008 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -107.033077 Pol. potential at left wall /kT = 0.0108539266 Tot. potential at left wall /kT = -107.022223 Ion potential at right wall /kT = 105.35097 Pol. potential at right wall /kT = -0.0113758037 Tot. potential at right wall /kT = 105.339594 ------------------------------------------------------------------------ Potential at left wall /mV = -2766.89486 Potential at right wall /mV = 2723.41098 ________________________________________________________________________ Capacitance of left DL = 0.383317348 Capacitance of right DL = 0.389437662 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.0180707987 Capacitance of right DL [F/m2] = 0.0183593297 ________________________________________________________________________ Adsorption of ion 1 on left wall = -5.27316248 Adsorption of ion 1 on right wall = 10.3472618 Adsorption of ion 2 on left wall = 5.98202113 Adsorption of ion 2 on right wall = -3.14090009 ------------------------------------------------------------------------ net charge in left DL = 11.2551836 -12.3542364 net charge in right DL = -13.4881618 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.426830303 Relative adsorption of ion 1 on right wall = 0.837547656 Relative adsorption of ion 2 on left wall = 0.484208082 Relative adsorption of ion 2 on right wall = -0.254236683 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 111------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.01746 Bulk concentration of Na = 1.02515 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.440017372 0.0218813524 -0.41813602 Energies = -0.439004352 0.0224515752 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0516957478 0.0572746172 Na Dipole moment = 0.0517999069 0.057414059 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.931943 -1.060000 -1.102147 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.91651 0.28814 Na: 0.91856 0.29006 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -105.513293 Pol. potential at left wall /kT = 0.0108482992 Tot. potential at left wall /kT = -105.502445 Ion potential at right wall /kT = 103.565208 Pol. potential at right wall /kT = -0.0113772807 Tot. potential at right wall /kT = 103.55383 ------------------------------------------------------------------------ Potential at left wall /mV = -2727.60717 Potential at right wall /mV = 2677.24753 ________________________________________________________________________ Capacitance of left DL = 0.388838545 Capacitance of right DL = 0.396152687 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.0183310854 Capacitance of right DL [F/m2] = 0.0186758973 ________________________________________________________________________ Adsorption of ion 1 on left wall = -5.28901528 Adsorption of ion 1 on right wall = 10.3599937 Adsorption of ion 2 on left wall = 5.95439717 Adsorption of ion 2 on right wall = -3.11238962 ------------------------------------------------------------------------ net charge in left DL = 11.2434125 -12.3542364 net charge in right DL = -13.4723833 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.428113491 Relative adsorption of ion 1 on right wall = 0.838578231 Relative adsorption of ion 2 on left wall = 0.481972091 Relative adsorption of ion 2 on right wall = -0.251928934 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 112------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.01767 Bulk concentration of Na = 1.02524 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.440111593 0.021891814 -0.418219779 Energies = -0.447410818 0.0239586924 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0517097812 0.0572886254 Na Dipole moment = 0.0518114545 0.0574250514 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.932236 -1.060000 -1.102440 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.91667 0.28793 Na: 0.91876 0.29032 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -100.929764 Pol. potential at left wall /kT = 0.0108515788 Tot. potential at left wall /kT = -100.918913 Ion potential at right wall /kT = 99.0030338 Pol. potential at right wall /kT = -0.0113850522 Tot. potential at right wall /kT = 98.9916488 ------------------------------------------------------------------------ Potential at left wall /mV = -2609.11911 Potential at right wall /mV = 2559.31151 ________________________________________________________________________ Capacitance of left DL = 0.406496889 Capacitance of right DL = 0.414407859 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.0191635559 Capacitance of right DL [F/m2] = 0.0195365042 ________________________________________________________________________ Adsorption of ion 1 on left wall = -5.3309116 Adsorption of ion 1 on right wall = 10.3405408 Adsorption of ion 2 on left wall = 5.89003116 Adsorption of ion 2 on right wall = -3.07319503 ------------------------------------------------------------------------ net charge in left DL = 11.2209428 -12.3542364 net charge in right DL = -13.4137358 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.431504741 Relative adsorption of ion 1 on right wall = 0.837003634 Relative adsorption of ion 2 on left wall = 0.476762056 Relative adsorption of ion 2 on right wall = -0.248756372 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 113------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.01803 Bulk concentration of Na = 1.02549 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.440101487 0.0219033108 -0.418198176 Energies = -0.43026974 0.0241751625 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0517257304 0.0573044472 Na Dipole moment = 0.0518211665 0.0574356241 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.932832 -1.060000 -1.103037 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.91663 0.28793 Na: 0.91862 0.29027 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -99.1910295 Pol. potential at left wall /kT = 0.0108544118 Tot. potential at left wall /kT = -99.1801751 Ion potential at right wall /kT = 97.3974231 Pol. potential at right wall /kT = -0.0113909037 Tot. potential at right wall /kT = 97.3860322 ------------------------------------------------------------------------ Potential at left wall /mV = -2564.17135 Potential at right wall /mV = 2517.80512 ________________________________________________________________________ Capacitance of left DL = 0.413622436 Capacitance of right DL = 0.421239433 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.0194994769 Capacitance of right DL [F/m2] = 0.0198585663 ________________________________________________________________________ Adsorption of ion 1 on left wall = -5.35561209 Adsorption of ion 1 on right wall = 10.2617684 Adsorption of ion 2 on left wall = 5.86495485 Adsorption of ion 2 on right wall = -3.12128704 ------------------------------------------------------------------------ net charge in left DL = 11.2205669 -12.3542364 net charge in right DL = -13.3830555 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.433504096 Relative adsorption of ion 1 on right wall = 0.830627494 Relative adsorption of ion 2 on left wall = 0.474732282 Relative adsorption of ion 2 on right wall = -0.252649127 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 114------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.01814 Bulk concentration of Na = 1.02566 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.44002899 0.0219150017 -0.418113988 Energies = -0.432900771 0.0219760493 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.051754798 0.0573392536 Na Dipole moment = 0.0518248054 0.0574411952 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.933111 -1.060000 -1.103316 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.91697 0.28780 Na: 0.91844 0.29050 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -97.3680338 Pol. potential at left wall /kT = 0.0108755404 Tot. potential at left wall /kT = -97.3571583 Ion potential at right wall /kT = 95.6152107 Pol. potential at right wall /kT = -0.0113996104 Tot. potential at right wall /kT = 95.6038111 ------------------------------------------------------------------------ Potential at left wall /mV = -2517.04539 Potential at right wall /mV = 2471.73344 ________________________________________________________________________ Capacitance of left DL = 0.421366579 Capacitance of right DL = 0.429091093 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.0198645604 Capacitance of right DL [F/m2] = 0.0202287185 ________________________________________________________________________ Adsorption of ion 1 on left wall = -5.31233645 Adsorption of ion 1 on right wall = 10.1848214 Adsorption of ion 2 on left wall = 5.88548596 Adsorption of ion 2 on right wall = -3.19082983 ------------------------------------------------------------------------ net charge in left DL = 11.1978224 -12.3542364 net charge in right DL = -13.3756513 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.430001197 Relative adsorption of ion 1 on right wall = 0.824399104 Relative adsorption of ion 2 on left wall = 0.47639415 Relative adsorption of ion 2 on right wall = -0.25827819 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 115------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.01839 Bulk concentration of Na = 1.02566 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.440083861 0.0219070023 -0.418176859 Energies = -0.461473171 0.0182766229 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.0517620345 0.0573465495 Na Dipole moment = 0.0518146695 0.0574288859 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.933359 -1.060000 -1.103563 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.91691 0.28797 Na: 0.91853 0.29059 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -96.6713529 Pol. potential at left wall /kT = 0.0109001617 Tot. potential at left wall /kT = -96.6604527 Ion potential at right wall /kT = 95.1327732 Pol. potential at right wall /kT = -0.0114020465 Tot. potential at right wall /kT = 95.1213712 ------------------------------------------------------------------------ Potential at left wall /mV = -2499.0356 Potential at right wall /mV = 2459.26202 ________________________________________________________________________ Capacitance of left DL = 0.424403239 Capacitance of right DL = 0.431267101 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.0200077182 Capacitance of right DL [F/m2] = 0.0203313025 ________________________________________________________________________ Adsorption of ion 1 on left wall = -5.30463917 Adsorption of ion 1 on right wall = 10.1060391 Adsorption of ion 2 on left wall = 5.92300812 Adsorption of ion 2 on right wall = -3.23025565 ------------------------------------------------------------------------ net charge in left DL = 11.2276473 -12.3542364 net charge in right DL = -13.3362947 12.3542364 ------------------------------------------------------------------------ Relative adsorption of ion 1 on left wall = -0.429378149 Relative adsorption of ion 1 on right wall = 0.818022154 Relative adsorption of ion 2 on left wall = 0.47943134 Relative adsorption of ion 2 on right wall = -0.26146947 ________________________________________________________________________ ######################################################################## --- Save ----, Iteration: 1 ---- Step: 116------ ________________________________________________________________________ ------------------------------------------------------------------------ Left electrode charge = -0.0736539168 Right electrode charge = 0.0736539168 ------------------------------------------------------------------------ ------------------------------------------------------------------------ N q [e] d dca Cl ion: 300 -1.00 4.2500 2.1250 Na ion: 300 1.00 4.2500 2.1250 ________________________________________________________________________ Bulk concentration of Cl = 1.01845 Bulk concentration of Na = 1.02571 ________________________________________________________________________ Average electrode charge 1 = -0.0736539168 Average electrode charge 2 = 0.0736539168 ________________________________________________________________________ Average energies = -0.440188507 0.0218823093 -0.418306197 Energies = -0.435594819 0.0192948412 ________________________________________________________________________ ________________________________________________________________________ Cl Dipole moment = 0.051737555 0.0573217691 Na Dipole moment = 0.0517851884 0.0573957936 ________________________________________________________________________ ________________________________________________________________________ mu OLD mu NEW Excess OLD excess NEW NaCl: -15.889795 -15.933467 -1.060000 -1.103672 ________________________________________________________________________ Electrode charge exchange: NAN Move Jump Cl: 0.91706 0.28801 Na: 0.91898 0.29036 ________________________________________________________________________ Create NaCl : 0. / 0. = nan Destroy NaCl : 0. / 0. = nan ________________________________________________________________________ Ion potential at left wall /kT = -95.4075931 Pol. potential at left wall /kT = 0.0109052766 Tot. potential at left wall /kT = -95.3966878 Ion potential at right wall /kT = 94.3551007 Pol. potential at right wall /kT = -0.0113887925 Tot. potential at right wall /kT = 94.3437119 ------------------------------------------------------------------------ Potential at left wall /mV = -2466.36635 Potential at right wall /mV = 2439.15854 ________________________________________________________________________ Capacitance of left DL = 0.430024844 Capacitance of right DL = 0.434821594 ------------------------------------------------------------------------ Capacitance of left DL [F/m2] = 0.0202727385 Capacitance of right DL [F/m2] = 0.0204988726 ________________________________________________________________________ Adsorption of ion 1 on left wall = -5.33053608 Adsorption of ion 1 on right wall = 10.1141306 Adsorption of ion 2 on left wall = 5.88970652 Adsorption of ion 2 on right wall = -3.21139693 ------------------------------------------------------------------------ net charge in left DL = 11.2202426 -12.3542364 net charge in right DL = -13.3255275 12.3542364 -------------------