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

PaweŁ Gierycz; Hideki Tanaka; Koichiro Nakanishi

doi:10.1016/0378-3812(84)80001-1

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

PaweŁ Gierycz, Hideki Tanaka, Koichiro Nakanishi

Research output: Contribution to journal › Article › peer-review

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 ΔU^E 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 ΔU^E data and those for real mixtures.

Original language	English
Pages (from-to)	241-253
Number of pages	13
Journal	Fluid Phase Equilibria
Volume	16
Issue number	3
DOIs	https://doi.org/10.1016/0378-3812(84)80001-1
Publication status	Published - 1984
Externally published	Yes

ASJC Scopus subject areas

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

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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.",

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T1 - Molecular-dynamics studies of binary mixtures of Lennard-Jones fluids with differing component sizes

AU - Gierycz, PaweŁ

AU - Tanaka, Hideki

AU - Nakanishi, Koichiro

PY - 1984

Y1 - 1984

N2 - 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.

AB - 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.

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

Abstract

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