Journal of Chemical Physics, Vol.104, No.13, 5174-5180, 1996
Simulations at Conducting Interfaces - Boundary-Conditions for Electrodes and Electrolytes
The purpose of this paper is to derive a set of boundary conditions appropriate for simulating a wide variety of electrochemical and biophysical systems which are not necessarily electrically neutral. This is done by using the method of Green’s function, a generalization of the method of images, for solving the Poisson equation to provide boundary conditions for simulating electrochemical metal electrodes as well as ions in membranes regions of aqueous electrolytes.
Keywords:MOLECULAR-DYNAMICS SIMULATION;NARROW MEMBRANE CHANNELS;CHLORIDE-ION-PAIR;COMPUTER-SIMULATION;PARTICLE SIMULATIONS;MULTIPOLE ALGORITHM;LENNARD-JONES;LATTICE SUMS;MEAN FORCE;WATER