From Brownian dynamics to Poisson-Nernst-Planck equations: multi-resolution simulations of ions

TL;DR

This paper derives macroscopic Poisson-Nernst-Planck equations from microscopic Brownian dynamics for ions and develops a multi-resolution simulation method combining detailed and coarse models.

Contribution

It introduces a multi-resolution simulation approach that integrates microscopic and macroscopic models for efficient ion transport simulation.

Findings

Multi-resolution method effectively simulates ion systems.

Demonstrates strengths and limitations of different modeling approaches.

Applicable to systems with Na+ and Cl- ions.

Abstract

Starting with a microscopic (individual-based) Brownian dynamics model of charged particles (ions), its macroscopic description is derived as a system of partial differential equations that govern the evolution of ion concentrations in space and time. The macroscopic equations are obtained in the form of the Poisson-Nernst-Planck system. A multi-resolution method for simulating charged particles is then developed, combining the detailed Brownian dynamics model in a part of the computational domain with coarser macroscopic equations in the remainder. The strengths, limitations, and applicability of microscopic, macroscopic, and multi-resolution simulation approaches are demonstrated through an illustrative model comprising a system of Na$^+$ and Cl$^-$ ions.