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 |
ASJC Scopus subject areas
- Chemical Engineering(all)
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry
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Gierycz, P., Tanaka, H., & Nakanishi, K. (1984). Molecular-dynamics studies of binary mixtures of Lennard-Jones fluids with differing component sizes. Fluid Phase Equilibria, 16(3), 241-253. https://doi.org/10.1016/0378-3812(84)80001-1