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

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

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.

Koichiro Nakanishi | Hideki Tanaka | PaweŁ Gierycz

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