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Molekulardynamische Rechnungen an fluiden Mischungen: Paarverteilungsfunktionen und lokaler Molenbruch für Komponenten sehr unterschiedlichen Volumens

1981; Volume: 85; Issue: 11 Linguagem: Inglês

10.1002/bbpc.19810851125

0005-9021

C. Hoheisel,

Material Dynamics and Properties

Abstract Molecular dynamics calculations (MDC) were performed for binary model‐mixtures on the basis of Lennard‐Jones potentials. The σ‐parameters of the components differed by a factor of two.—Pair‐correlation functions and local molefractions were obtained as function of the compositon.‐The MDC results show appreciably altered pair‐correlation functions compared to the those of mixtures with similar σ‐parameters. The local mole fractions vary distinctly in the short‐range distance of the particles and exhibit relatively large departures from the composition of the mixture for the wider neighborhood of the particles.