Gibbs ensemble simulation of the vapour-liquid equilibrium of square well spherocylinders |
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Authors: | B. MARTÍNEZ-HAYA L. F. RULL A. CUETOS S. LAGO |
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Affiliation: | 1. Departamento de Ciencias Ambientales, Facultad de Giencias Experimentales , Universidad Pablo de Olavide , 41013, Seville, Spain;2. Departamento de Física Atómica, Molecular y Nuclear, Area de Fisica Teórica , Universidad de Sevilla , Aptdo. 1065, 41080, Seville, Spain |
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Abstract: | Gibbs ensemble Monte Carlo simulations have been performed for systems of square-well spherocylinders of different length-to-breadth ratio. The results are used to test a recent perturbation theory proposed for this kind of system. In addition, the results are compared to similar simulations performed for a Kihara fluid of elongated molecules. An unexpected good agreement is found for the coexistence thermodynamic and structural properties of both model fluids, hence suggesting that the hard spherocylinder plus square-well interaction should be considered as a reference potential for a perturbative treatment of more complex fluid models. |
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