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| Titel: |
Molecular dynamic simulations and global equation of state of square-well fluids with the well-widths from λ = 1.1 to 2.1 |
| Auteur: |
Kiselev, S. B. Ely, J. F. Elliott, J. R. |
| Verschenen in: |
Molecular physics |
| Paginering: | Jaargang 104 (2006) nr. 15 pagina's 2545-2559 |
| Jaar: |
2006-08-10 |
| Inhoud: |
We present the results of extensive new molecular dynamic (MD) simulations in the one-phase region for square well fluids with well widths λ = 1.10, 1.15, 1.20, 1.25, 1.375, 1.50, 1.75, 1.90, 2.0, and 2.10. These data have been used in developing a crossover equation of state (CR EOS) for square-well fluids with well widths 1.1 ≤ λ ≤ 2.1. The CR EOS incorporates non-analytic scaling laws in the critical region, and in the limit of low densities yields the exact second and third virial coefficients. Also in the high-temperature region, it reproduces first-order perturbation theory results. The CR EOS was tested against our new MD simulations, and earlier MD and Monte-Carlo (MC) simulations reported by other authors as well. Excellent agreement between calculated values and simulation data for all SW fluids is observed. In combination with the density-functional theory, the CR EOS is also capable of reproducing surface tension simulations with high accuracy. Application of the CR EOS for solid-liquid equilibrium calculations in combination with the Lennard-Jones and Devonshire cell model for the solid phase, is also discussed. |
| Uitgever: |
Taylor & Francis |
| Bronbestand: |
Elektronische Wetenschappelijke Tijdschriften |
Details van artikel 42 van 76 gevonden artikelen
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