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Effect of molecular elongation on liquid-vapour properties: computer simulation and virial approximation

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  • de Miguel, Enrique
  • Rull, Luis F.
  • Gubbins, Keith E.

Abstract

The effect of molecular elongation on the liquid-vapour coexistence curve for fluids modelled by the anisotropic Gay-Berne potential has been studied by using the Gibbs ensemble Monte Carlo simulation technique. It is shown that there is a departure from the principle of corresponding states. From the coexistence curves, the critical temperature, density and pressure for two elongations have been determined. Simple arguments based on a third virial coefficient expansion are shown to give a fairly good estimation of the critical temperature and pressure, but underestimates substantially the critical density. This approximation is also used to study the effect of other intermolecular parameters on the critical values of these model fluids.

Suggested Citation

  • de Miguel, Enrique & Rull, Luis F. & Gubbins, Keith E., 1991. "Effect of molecular elongation on liquid-vapour properties: computer simulation and virial approximation," Physica A: Statistical Mechanics and its Applications, Elsevier, vol. 177(1), pages 174-181.
    • Handle: RePEc:eee:phsmap:v:177:y:1991:i:1:p:174-181
    DOI: 10.1016/0378-4371(91)90150-B
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    Cited by:

    1. Rull, Luis F., 1995. "Phase diagram of a liquid crystal model: A computer simulation study," Physica A: Statistical Mechanics and its Applications, Elsevier, vol. 220(1), pages 113-138.
    2. del Río, Elvira Martín & de Miguel, Enrique & Rull, Luis F., 1995. "Computer simulation of the liquid-vapour interface in liquid crystals," Physica A: Statistical Mechanics and its Applications, Elsevier, vol. 213(1), pages 138-147.

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