Molecular-dynamics studies of binary mixtures of Lennard-Jones fluids with differing component sizes

PaweŁ Gierycz, Hideki Tanaka, Koichiro Nakanishi

Research output: Contribution to journalArticle

14 Citations (Scopus)

Abstract

Molecular-dynamics calculations have been carried out for six pure liquids and three binary mixtures of Lennard-Jones fluids with differing component sizes and attractive interactions. Internal energies, radial-distribution functions, velocity autocorrelation functions and self-diffusion coefficients have been calculated and are discussed together with our previous results. The three mixtures obey the Lorentz-Berthelot rules and show endothermic mixing. The excess internal energy ΔUE of mixtures with equal-sized components is symmetrical with respect to the mole fraction, but those for mixtures of different-sized components become asymmetrical. A comparison is made between the present ΔUE data and those for real mixtures.

Original languageEnglish
Pages (from-to)241-253
Number of pages13
JournalFluid Phase Equilibria
Volume16
Issue number3
DOIs
Publication statusPublished - 1984
Externally publishedYes

Fingerprint

Binary mixtures
binary mixtures
Molecular dynamics
molecular dynamics
Fluids
fluids
internal energy
Autocorrelation
radial distribution
autocorrelation
Distribution functions
diffusion coefficient
distribution functions
Liquids
liquids
interactions

ASJC Scopus subject areas

  • Fluid Flow and Transfer Processes
  • Physical and Theoretical Chemistry

Cite this

Molecular-dynamics studies of binary mixtures of Lennard-Jones fluids with differing component sizes. / Gierycz, PaweŁ; Tanaka, Hideki; Nakanishi, Koichiro.

In: Fluid Phase Equilibria, Vol. 16, No. 3, 1984, p. 241-253.

Research output: Contribution to journalArticle

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