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

ASJC Scopus subject areas

  • Chemical Engineering(all)
  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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