Simulations of ionic liquids confined by metal electrodes using periodic Green functions

摘要

We present an efficient method for simulating Coulomb systems confined by metal electrodes. The approach relies on Green function techniques to obtain the electrostatic potential for an infinite periodically replicated system. This avoids the use of image charges or an explicit calculation of the induced surface charge, both of which dramatically slows down the simulations. To demonstrate the utility of the new method, we use it to obtain the ionic density profiles and the differential capacitances, which are of great practical and theoretical interest, for a lattice model of an ionic liquid. Published by AIP Publishing.