Discrete ion stochastic continuum overdamped solvent algorithm for modeling electrolytes
| Autor: | John B. Bell, Alejandro L. Garcia, Sean Carney, Andrew Nonaka, Daniel R. Ladiges, G. C. Moore, Katherine Klymko, Aleksandar Donev, S. R. Natesh |
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| Rok vydání: | 2021 |
| Předmět: |
Classical Physics
physics.chem-ph Computational Mechanics FOS: Physical sciences 01 natural sciences 010305 fluids & plasmas symbols.namesake Physics::Plasma Physics Physics - Chemical Physics 0103 physical sciences Diffusion (business) 010306 general physics Brownian motion Fluid Flow and Transfer Processes Physics Chemical Physics (physics.chem-ph) Wien effect Applied Mathematics Mechanical Engineering Fluid Dynamics (physics.flu-dyn) Eulerian path Physics - Fluid Dynamics Stokes flow Computational Physics (physics.comp-ph) Electrostatics Strong electrolyte physics.flu-dyn physics.comp-ph Modeling and Simulation symbols Poisson's equation Algorithm Physics - Computational Physics |
| Zdroj: | Physical Review Fluids, vol 6, iss 4 |
| Popis: | 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. Comment: 30 pages, 12 figures, 2 tables |
| Databáze: | OpenAIRE |
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