A Discrete Ion Stochastic Continuum Overdamped Solvent Algorithm for Modeling Electrolytes
Abstract
In this paper we develop a methodology for the mesoscale simulation of strong electrolytes. The methodology is an extension of the Fluctuating Immersed Boundary (FIB) approach that treats a solute as discrete Lagrangian particles that interact with Eulerian hydrodynamic and electrostatic fields. In both cases the Immersed Boundary (IB) method of Peskin is used for particle-field coupling. Hydrodynamic interactions are taken to be overdamped, with thermal noise incorporated using the fluctuating Stokes equation, including a "dry diffusion" Brownian motion to account for scales not resolved by the coarse-grained model of the solvent. Long range electrostatic interactions are computed by solving the Poisson equation, with short range corrections included using a novel immersed-boundary variant of the classical Particle-Particle Particle-Mesh (P3M) technique. Also included is a short range repulsive force based on the Weeks-Chandler-Andersen (WCA) potential. The new methodology is validated by comparison to Debye-H{\"u}ckel theory for ion-ion pair correlation functions, and Debye-H{\"u}ckel-Onsager theory for conductivity, including the Wein effect for strong electric fields. In each case good agreement is observed, provided that hydrodynamic interactions at the typical ion-ion separation are resolved by the fluid grid.
Cite
@article{arxiv.2007.03036,
title = {A Discrete Ion Stochastic Continuum Overdamped Solvent Algorithm for Modeling Electrolytes},
author = {Daniel R. Ladiges and Sean P. Carney and Andrew Nonaka and Katherine Klymko and Guy C. Moore and Alejandro L. Garcia and Sachin R. Natesh and Aleksandar Donev and John B. Bell},
journal= {arXiv preprint arXiv:2007.03036},
year = {2021}
}
Comments
30 pages, 12 figures, 2 tables