Dear all
I study supercapacitors using MD simulation and lammps. I want to calculate electric potential profile along z axis.
How can I do this?
Thank you in advance for your help.
Malidadi
It has been a very long time since I had last needed to look into this, but my recollection is that you need to solve the Poisson equation numerically. For that you can collect the charge density along the z-direction and then numerically integrate that twice.
You should be able to find more details on this by googling around and checking out corresponding text books.
This came up recently in a thread here: Creating a potential profile from trajectory generated with ELECTRODE package - #5 by Alfredo read the thread (and the older thread referenced by it).
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Dear Axel Kohlmeyer
Thank you for your reply.
Dear srtee
Thank you for your reply.
but I used fixed charge method in my simulation.
The equations are the same. You simply have to be more careful with boundary conditions (see Wang 2018 in one of the older threads).