A meshless stochastic method for Poisson–Nernst–Planck equations

• Published in: The Journal of chemical physics 2024-08, Vol.161 (5)
• Main Authors: Monteiro, Henrique B. N., Tartakovsky, Daniel M.
• Format: Article
• Language: English
• Subjects: Charged particles; Computational efficiency; Computing costs; Diffusion rate; Drift; Green's functions; Meshless methods; Multipoles; Partial differential equations; Transport phenomena
• ISSN: 0021-9606; 1089-7690; 1089-7690
• DOI: 10.1063/5.0223018

A plethora of biological, physical, and chemical phenomena involve transport of charged particles (ions). Its continuum-scale description relies on the Poisson–Nernst–Planck (PNP) system, which encapsulates the conservation of mass and charge. The numerical solution of these coupled partial differential equations is challenging and suffers from both the curse of dimensionality and difficulty in efficiently parallelizing. We present a novel particle-based framework to solve the full PNP system by simulating a drift–diffusion process with time- and space-varying drift. We leverage Green’s functions, kernel-independent fast multipole methods, and kernel density estimation to solve the PNP system in a meshless manner, capable of handling discontinuous initial states. The method is embarrassingly parallel, and the computational cost scales linearly with the number of particles and dimension. We use a series of numerical experiments to demonstrate both the method’s convergence with respect to the number of particles and computational cost vis-à-vis a traditional partial differential equation solver.