Molecular dynamics studies on the local composition in Lennard-Jones liquid mixtures and mixtures of nonspherical molecules

Koichiro Nakanishi, Hideki Tanaka

Research output: Contribution to journalArticle

12 Citations (Scopus)

Abstract

Molecular dynamics calculations have been carried out both for various kinds of mixtures of spherical molecules interacting pairwisely with Lennard-Jones(LJ) potential and for mixtures of diatomic molecules having two centers of LJ-type interaction. Radial distribution function(RDF) and internal energy have been calculated. The local composition(LC) around each kind of central molecule has been evaluated from RDF data. The effect of attractive interaction on LC and the validity of the Wilson and related equations for LC have been discussed.

Original languageEnglish
Pages (from-to)371-380
Number of pages10
JournalFluid Phase Equilibria
Volume13
Issue numberC
DOIs
Publication statusPublished - 1983
Externally publishedYes

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Molecular dynamics
molecular dynamics
radial distribution
Molecules
Distribution functions
Liquids
liquids
Chemical analysis
distribution functions
Lennard-Jones potential
molecules
diatomic molecules
internal energy
interactions

ASJC Scopus subject areas

  • Fluid Flow and Transfer Processes
  • Physical and Theoretical Chemistry

Cite this

Molecular dynamics studies on the local composition in Lennard-Jones liquid mixtures and mixtures of nonspherical molecules. / Nakanishi, Koichiro; Tanaka, Hideki.

In: Fluid Phase Equilibria, Vol. 13, No. C, 1983, p. 371-380.

Research output: Contribution to journalArticle

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