Harmonic surface mapping algorithm for molecular dynamics simulations of particle systems with planar dielectric interfaces

Jiuyang Liang*, Jiaxing Yuan, Erik Luijten, Zhenli Xu

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

Abstract

We have developed an accurate and efficient method for molecular dynamics simulations of charged particles confined by planar dielectric interfaces. The algorithm combines the image-charge method for near field with the harmonic surface mapping, which converts the contribution of infinite far-field charges into a finite number of charges on an auxiliary spherical surface. We approximate the electrostatic potential of far-field charges via spherical harmonic expansion and determine the coefficients by fitting the Dirichlet-to-Neumann boundary condition, which only requires the potential within the simulation cell. Instead of performing the direct evaluation of spherical harmonic series expansion, we use Green's second identity to transform the series expansion into a spherical integral, which can be accurately represented by discrete charges on the sphere. Therefore, the fast multipole method can be readily employed to sum over all charges within and on the sphere, achieving truly linear O(N) complexity. Our algorithm can be applied to a broad range of charged complex fluids under dielectric confinement.

Original languageEnglish (US)
Article number134109
JournalJournal of Chemical Physics
Volume152
Issue number13
DOIs
StatePublished - Apr 7 2020

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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