Solid-liquid phase equilibria for mixtures containing diatomic Lennard-Jones molecules

被引:9
|
作者
Galbraith, Aysa L. [1 ]
Hall, C. K. [1 ]
机构
[1] N Carolina State Univ, Dept Chem & Biomol Engn, Raleigh, NC 27695 USA
关键词
solid-liquid phase equilibria; Gibbs-Duhem integration; Lennard-Jones potential; free energy calculations;
D O I
10.1016/j.fluid.2007.07.064
中图分类号
O414.1 [热力学];
学科分类号
摘要
Solid-liquid phase diagrams are calculated for systems containing pure Lennard-Jones dumbbell molecules and their mixtures. We begin by calculating the equations of state for systems containing C2H6, CO2 and F-2, all of which are modeled by a two-center Lennard-Jones potential for linear diatomic molecules. We then use the Frenkel-Ladd thermodynamic integration method to calculate the free energies. The equations of state and the free energies are used to obtain solid-liquid coexistence points which are needed to start the Gibbs-Duhem integration. The solid-liquid phase equilibria for pure C2H6, CO2 and F-2 and binary mixtures of Lennard-Jones dumbbells are predicted using the Gibbs-Duhem integration method. We investigate the effects of molecular size and intermolecular attractions on the solid-liquid phase diagrams of binary Lennard-Jones mixtures. (c) 2007 Published by Elsevier B.V.
引用
收藏
页码:1 / 13
页数:13
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