Anisotropic Interface Continuum Solvation Model and the Finite-Element Anisotropic Poisson Solver

Abstract

We propose an anisotropic interfacial continuum solvation (AICS) model to simulate the distinct in-plane and out-of-plane dielectric constants of liquids near solid-liquid interfaces and their spatial variations along the surface normal direction. In low-electron-density regions, each dielectric function in the diagonal components of a dielectric tensor varies monotonically with distance from the solid surface along the surface normal direction; in high-electron-density regions near the surface, each dielectric function adopts the ele Show more