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A Discrete Ion Stochastic Continuum Overdamped Solvent Algorithm for Modeling Electrolytes

ORAL

Abstract

In this talk we present a methodology for the mesoscale simulation of strong electrolytes. This 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 theory for ion-ion pair correlation functions, for conductivity (including the Wien effect for strong electric fields), and by comparison to theory and existing numerical results for electro-osmotic flows.

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Publication: Ladiges DR, Nonaka A, Klymko K, Moore GC, Bell JB, Carney SP, Garcia AL, Natesh SR, Donev A. Discrete ion stochastic continuum overdamped solvent algorithm for modeling electrolytes. Physical Review Fluids. 2021 Apr 22;6(4):044309.

Presenters

  • Daniel R Ladiges

    Center for Computational Sciences and Engineering, Lawrence Berkeley National Laboratory, Lawrence Berkeley National Laboratory, Lawrence Berkeley National Lab

Authors

  • Daniel R Ladiges

    Center for Computational Sciences and Engineering, Lawrence Berkeley National Laboratory, Lawrence Berkeley National Laboratory, Lawrence Berkeley National Lab

  • J Galen Wang

    Center for Computational Sciences and Engineering, Lawrence Berkeley National Laboratory, Lawrence Berkeley National Laboratory

  • Ishan Srivastava

    Center for Computational Sciences and Engineering, Lawrence Berkeley National Laboratory, Lawrence Berkeley National Laboratory, Lawrence Berkeley National Lab

  • Andrew J Nonaka

    Center for Computational Sciences and Engineering, Lawrence Berkeley National Laboratory, Lawrence Berkeley National Laboratory

  • Guy C Moore

    Lawrence Berkeley National Laboratory

  • Katherine Klymko

    Lawrence Berkeley National Laboratory

  • Sean P Carney

    University of California, Los Angeles

  • Sachin R Natesh

    Courant Institute of Mathematical Sciences, New York University

  • Alejandro L Garcia

    Department of Physics and Astronomy, San Jose State University, San Jose State University

  • Aleksander Donev

    Courant Institute of Mathematical Sciences, New York University

  • John B Bell

    Center for Computational Sciences and Engineering, Lawrence Berkeley National Laboratory, Lawrence Berkeley National Laboratory, Lawrence Berkeley National Lab