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

TL;DR

This paper introduces a computationally efficient Green functions-based method for simulating ionic liquids confined by metal electrodes, avoiding slow traditional techniques and enabling detailed electrostatic and capacitance analysis.

Contribution

The paper presents a novel Green functions approach that simplifies and accelerates simulations of Coulomb systems with metal boundaries, improving upon existing methods.

Findings

Accurate ionic density profiles obtained

Differential capacitances calculated successfully

Method significantly reduces computational time

Abstract

We present an efficient method for simulating Coulomb systems confined by metal electrodes. The approach relies on Green functions 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 heoretical interest, for a lattice model of an ionic liquid.