Efficient method for simulating ionic fluids between polarizable metal electrodes

Abstract

We introduce an efficient method for simulating Coulomb systems confined by conducting planar surfaces. The new approach is suitable for both coarse-grained models and all-atom simulations of ionic liquids between polarizable metal electrodes. To demonstrate its efficiency, we use the new method to study the differential capacitance of an ionic liquid. Our technique is at least two orders of magnitude faster than traditional Ewald-based methods for non-polarizable surfaces, when calculating the electrostatic energy between two ions. This advancement has significant potential to enhance understanding in fields such as materials science and electrochemistry, enabling efficient large-scale simulations of Coulomb systems confined by polarizable metal electrodes.