TY - JOUR
T1 - Molecular-dynamics studies of binary mixtures of Lennard-Jones fluids with differing component sizes
AU - Gierycz, PaweŁ
AU - Tanaka, Hideki
AU - Nakanishi, Koichiro
N1 - Funding Information:
P. Gierycz thanks the Japan Society for the Promotion of Sciences (JSPS) for a research fellowship which has made this work possible. The authors thank the Computer Center, Institute for Molecular Sciences, Okazaki, Japan, for the use of a HITAC M-200H computer.
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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U2 - 10.1016/0378-3812(84)80001-1
DO - 10.1016/0378-3812(84)80001-1
M3 - Article
AN - SCOPUS:0021422801
VL - 16
SP - 241
EP - 253
JO - Fluid Phase Equilibria
JF - Fluid Phase Equilibria
SN - 0378-3812
IS - 3
ER -