Vapor-liquid equilibrium of fluids composed by oblate molecules

Francisco Gámez (1) , Santiago Lago (2) , Benito Garzón (3) , Patrick Merkling (2) , Carlos Vega (4)

1 Physical, Chemical and Natural Systems
2 Physical, Chemical and Natural Systems
3 Física Aplicada, Fisicoquímica y Óptica
4 Química Física

Gibbs ensemble Monte Carlo simulations are performed to obtain the vapour-liquid equilibrium of oblate-like fluids interacting through the Kihara intermolecular potential. Our results confirm the validity of a perturbation theory for Kihara fluids, whose accuracy for prolate fluids was tested some years ago. As in the case of hard ellipsoids, the symmetry of the phase diagram of oblate and prolate models is analyzed. An interesting relation of Boyle temperature and critical parameters with molecular volume is found for the considered models. As a particular application, this relation allows the prediction of some thermodynamic properties of a new promising biofuel 2,5dimethylfuran.

Mots clés: Physical Sciences

Francisco Gámez, Santiago Lago, Benito Garzón, Patrick Merkling, Carlos Vega. Vapor-liquid equilibrium of fluids composed by oblate molecules. Molecular Physics, 2008, 106 (11), pp.1331-1339. ⟨10.1080/00268970802129826⟩. ⟨hal-00513207⟩