分子缔合对气液界面性质影响的分子模拟研究

Molecular simulation study of effect of molecular association on vapor-liquid interfacial properties.

作者信息

Singh Jayant K, Kofke David A

机构信息

Department of Chemical and Biological Engineering, University at Buffalo, The State University of New York, Buffalo, New York 14260-4200, USA.

出版信息

J Chem Phys. 2004 Nov 15;121(19):9574-80. doi: 10.1063/1.1808118.

DOI:10.1063/1.1808118

PMID:15538879

Abstract

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.

摘要

通过转移矩阵蒙特卡罗模拟研究了方阱缔合流体的气液界面性质。给出了单中心和双中心缔合模型的结果。展示了共存性质、表面张力、团簇分布、密度分布和取向分布。分子缔合对界面性质和团簇分数的影响比对体相密度的影响更大。我们观察到表面张力随缔合强度呈现出一个最大值。这种行为与Peery和Evans最近使用平方梯度方法对单中心体系的研究结果一致。