Kirkwood-Buff Thermodynamics Derived from Grand Canonical Molecular Dynamics and DRISM Calculations

Gillian C. Lynch, John S. Perkyns, B. Montgomery Pettitt

Research output: Contribution to journalArticle

12 Scopus citations

Abstract

The grand canonical ensemble techniques - both Monte Carlo and molecular dynamics - have become very popular in recent years, but no direct link between the number fluctuation results from these simulation methods and a Kirkwood-Buff theory has been established. In this article we look at Kirkwood-Buff integrals computed using thermodynamic averages derived from grand canonical ensemble molecular dynamics simulations and compare them to similar quantities derived from the dielectrically consistent reference interaction site model many-body theory. These calculations will be carried out for three different water models, SPC, SPC/E, and TIP3P.

Original languageEnglish (US)
Pages (from-to)135-145
Number of pages11
JournalJournal of Computational Physics
Volume151
Issue number1
DOIs
StatePublished - May 1 1999

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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