화학공학소재연구정보센터
Journal of Chemical Physics, Vol.121, No.19, 9574-9580, 2004
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 [J. Chem. Phys. 114, 2387 (2001)] for one site system using a square-gradient approach. (C) 2004 American Institute of Physics.