Particle–particle particle–mesh algorithm for electrolytes between charged dielectric interfaces

Ionic distributions near charged interfaces control processes from colloidal aggregation to solvent flow in nanodevices. Such are often characterized by a jump the permittivity, which gives rise surface polarization charge. This induced charge may significantly affect ionic so that efficient methods for modeling spatially varying dielectrics needed. We formulate method with O(N?log?N) scaling electrolytes between planar asymmetric dielectric contrasts. Our approach, builds on earlier work, is based combining image charges particle–particle particle–mesh algorithm and representing uniform via an electric field. enables simulations of complex interactions outperform most alternative speed accuracy. To make practically useful, we provide guidelines—based upon careful tests—for choosing optimal simulation parameters. Explicit expressions electrostatic forces given facilitate implementation our standard molecular dynamics packages.