Kirkwood-Buff integrals from molecular simulation

Noura Dawass, Peter Krüger, Sondre K. Schnell, Jean Marc Simon, T. J.H. Vlugt

Research output: Contribution to journalArticleScientificpeer-review

15 Citations (Scopus)
2 Downloads (Pure)

Abstract

The Kirkwood-Buff (KB) theory provides a rigorous framework to predict thermodynamic properties of isotropic liquids from the microscopic structure. Several thermodynamic quantities relate to KB integrals, such as partial molar volumes. KB integrals are expressed as integrals of RDFs over volume but can also be obtained from density fluctuations in the grand-canonical ensemble. Various methods have been proposed to estimate KB integrals from molecular simulation. In this work, we review the available methods to compute KB integrals from molecular simulations of finite systems, and particular attention is paid to finite-size effects. We also review various applications of KB integrals computed from simulations. These applications demonstrate the importance of computing KB integrals for relating findings of molecular simulation to macroscopic thermodynamic properties of isotropic liquids.

Original languageEnglish
Pages (from-to)21-36
JournalFluid Phase Equilibria
Volume486
DOIs
Publication statusPublished - 2019

Keywords

  • Density fluctuations
  • Kirkwood-Buff integrals
  • Kirkwood-Buff theory
  • Molecular simulations
  • Small system method
  • Solution theory

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