Molecular simulation study of effect of molecular association on vapor-liquid interfacial properties.
Vapor-liquid interfacial properties of square-well associating fluids are studied via transition-matrix Monte Carlo simulation. Results for one-site and two-site association models are presented. Coexistence properties, surface tension, cluster distribution, density profile, and orientation profile are presented. Molecular association affects the interfacial properties and cluster fractions more than it affects the bulk densities. We observe that the surface tension exhibits a maximum with respect to association strength. This behavior is in agreement with the recent study of Peery and Evans for one site system using a square-gradient approach.
Singh
Jayant K
JK
Department of Chemical and Biological Engineering, University at Buffalo, The State University of New York, Buffalo, New York 14260-4200, USA.
Kofke
David A
DA
D002627:Chemistry, Physical / Q000379:methods*; D003198:Computer Simulation; D019281:Dimerization; D006858:Hydrofluoric Acid / Q000737:chemistry; D008962:Models, Theoretical; D009010:Monte Carlo Method; D013499:Surface Properties; D013500:Surface Tension; D013696:Temperature
D006858:Hydrofluoric Acid