Molecular simulation study of effect of molecular association on vapor-liquid interfacial properties.
نویسندگان
چکیده
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.
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ورودعنوان ژورنال:
- The Journal of chemical physics
دوره 121 19 شماره
صفحات -
تاریخ انتشار 2004