Gibbs ensemble simulation of the vapour-liquid equilibrium of square well spherocylinders

Citation
B. Martinez-haya et al., Gibbs ensemble simulation of the vapour-liquid equilibrium of square well spherocylinders, MOLEC PHYS, 99(6), 2001, pp. 509-516
Citations number
21
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
MOLECULAR PHYSICS
ISSN journal
00268976 → ACNP
Volume
99
Issue
6
Year of publication
2001
Pages
509 - 516
Database
ISI
SICI code
0026-8976(200103)99:6<509:GESOTV>2.0.ZU;2-5
Abstract
Gibbs ensemble Monte Carlo simulations have been performed for systems of s quare-well spherocylinders of different length-to-breadth ratio. The result s are used to test a recent perturbation theory proposed for this kind of s ystem. In addition, the results are compared to similar simulations perform ed for a Kihara fluid of elongated molecules. An unexpected good agreement is found for the coexistence thermodynamic and structural properties of bot h model fluids, hence suggesting that the hard spherocylinder plus square-w ell interaction should be considered as a reference potential for a perturb ative treatment of more complex fluid models.