Hi
I am trying to model a nano-porous carbon supercapacitor using the constant potential method. The electrolytic medium is of KCl and water(SPC/E). I have kept a potential of 2V(attached the lammps script). There is a certain shift of water molecules that is observed after 120 frames. I am not sure if this is to be observed as I have mostly worked with coarse-grain models I am not sure what to expect. Other than that the temperature, pressure, KE, and PE are under equilibrated conditions. I have attached both the initial and the 120th frames. It would be a great help if I could get some insight.
Regards
Sam
cpmkclspce.txt (2.0 KB)
