Accurate Kirkwood-Buff Integrals from Molecular Dynamics Simulations

Nils Hejle Rasmus Ingemar Wedberg, John P. O'Connell, Günther H.J. Peters, Jens Abildskov

Research output: Contribution to journalJournal articleResearchpeer-review

Abstract

A method is proposed for obtaining thermodynamic properties via Kirkwood–Buff (KB) integrals from molecular simulations. In order to ensure that the KB integration converges, the pair distribution function is extrapolated to large distances using the extension method of Verlet, which enforces a theoretical limiting behaviour on the corresponding direct correlation function. The method is evaluated for the pure Lennard-Jones and Stockmayer fluids. The results are verified by comparing pure fluid isothermal compressibilities obtained from the KB integrals with values from derivatives of equations of state fitted to simulation results. Good agreement is achieved for both fluids at densities larger than 1.5 times the critical density.
Original languageEnglish
JournalMolecular Simulation
Volume36
Issue number15
Pages (from-to)1243-1252
Number of pages10
ISSN0892-7022
DOIs
Publication statusPublished - 2010

Keywords

  • Fluctuation solution theory
  • Kirkwood–Buff integrals
  • NVT simulations

Fingerprint

Dive into the research topics of 'Accurate Kirkwood-Buff Integrals from Molecular Dynamics Simulations'. Together they form a unique fingerprint.

Cite this