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

Preprint

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.

Authors: Zhang, J; Erban, R

• Publication status: Published
• Preprint server: arXiv
• Publication date: 2025-06-24
• DOI: 10.48550/arxiv.2506.19738
• Server owner: Cornell University
• Language: English
• Keywords: Brownian dynamics; Coulomb interactions; Poisson-Nernst-Planck system; multiresolution simulations