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 language | English |
|---|---|
| Pages (from-to) | 241-253 |
| Number of pages | 13 |
| Journal | Fluid Phase Equilibria |
| Volume | 16 |
| Issue number | 3 |
| DOIs | |
| Publication status | Published - 1984 |
| Externally published | Yes |
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ASJC Scopus subject areas
- Fluid Flow and Transfer Processes
- Physical and Theoretical Chemistry
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Molecular-dynamics studies of binary mixtures of Lennard-Jones fluids with differing component sizes. / Gierycz, PaweŁ; Tanaka, Hideki; Nakanishi, Koichiro.
In: Fluid Phase Equilibria, Vol. 16, No. 3, 1984, p. 241-253.Research output: Contribution to journal › Article
}
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
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.
UR - http://www.scopus.com/inward/record.url?scp=0021422801&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0021422801&partnerID=8YFLogxK
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 -