A new boundary condition for computer simulations of interfacial systems

Ka Yiu Wong, Bernard Pettitt

Research output: Contribution to journalArticle

14 Scopus citations

Abstract

A new boundary condition for computer simulations of interfacial systems is presented. The simulation box used in this boundary condition is the asymmetric unit of space group Pb, and it contains only one interface. Compared to the simulation box using common periodic boundary conditions which contains two interfaces, the number of particles in the simulation is reduced by half. This boundary condition was tested against common periodic boundary conditions in molecular dynamic simulations of liquid water interacting with hydroxylated silica surfaces. It yielded results essentially identical to periodic boundary condition and consumed less CPU time for comparable statistics.

Original languageEnglish (US)
Pages (from-to)193-198
Number of pages6
JournalChemical Physics Letters
Volume326
Issue number3-4
StatePublished - Aug 18 2000
Externally publishedYes

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ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics

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