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{ü}ckel theory for ion-ion pair correlation functions, and Debye-H{ü}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.

arXiv comment30 pages, 12 figures, 2 tables

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Cited by in corpus (9)

• A fast spectral method for electrostatics in doubly-periodic slit channels
• On the molecular correlations that result in field-dependent conductivities in electrolyte solutions
• Frequency and field-dependent response of confined electrolytes from Brownian dynamics simulations
• Computing hydrodynamic interactions in confined doubly-periodic geometries in linear time
• Fast Ewald summation for Stokes flow with arbitrary periodicity
• Modeling Electrokinetic Flows with the Discrete Ion Stochastic Continuum Overdamped Solvent Algorithm
• Steric effects in induced-charge electro-osmosis for strong electric fields
• Theory and simulation of electrokinetic fluctuations in electrolyte solutions at the mesoscale
• Projection Method for the Fluctuating Hydrodynamics Equations