Comparison of efficient techniques for the simulation of dielectric objects in electrolytes

Zecheng Gan, Huanxin Wu, Kipton Barros, Zhenli Xu, Erik Luijten*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

20 Scopus citations

Abstract

We review two recently developed efficient approaches for the numerical evaluation of the electrostatic polarization potential in particle-based simulations. The first is an image-charge method that can be applied to systems of spherical dielectric objects and provides a closed-form solution of Poisson's equation through multiple image-charge reflections and numerical evaluation of the resulting line integrals. The second is a boundary-element method that computes the discretized surface bound charge through a combination of the generalized minimal residual method (GMRES) and a fast Ewald solver. We compare the accuracy and efficiency of both approaches as a function of the pertinent numerical parameters. We demonstrate use of the image-charge method in a Monte Carlo simulation using the Barnes-Hut octree algorithm and the boundary-element method in a molecular dynamics simulation using the Particle-Particle Particle-Mesh (PPPM) Ewald method, and present numerical results for the ensemble-averaged induced force between two spherical colloids immersed in an electrolyte.

Original languageEnglish (US)
Pages (from-to)317-333
Number of pages17
JournalJournal of Computational Physics
Volume291
DOIs
StatePublished - Jun 5 2015

Keywords

  • Boundary-element method
  • Electrostatic polarization
  • Image-charge method
  • Molecular dynamics simulations
  • Monte Carlo simulations

ASJC Scopus subject areas

  • Numerical Analysis
  • Modeling and Simulation
  • Physics and Astronomy (miscellaneous)
  • Physics and Astronomy(all)
  • Computer Science Applications
  • Computational Mathematics
  • Applied Mathematics

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