Solid-liquid phase equilibrium for binary Lennard-Jones mixtures
Solid-liquid phase equilibrium for binary Lennard-Jones mixtures
复制标题
二元 Lennard-Jones 混合物的固液相平衡
DOI：
10.1063/1.479084
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发表时间：
1999
影响因子：
4.4
通讯作者：
C. Hall
中科院分区：
文献类型：
--
作者：
Monica R. Hitchcock;C. Hall
用Monte Carlo模拟和Kofke的Gibbs-Duhem积分技术计算了Lennard-Jones球二元混合物的固液相图。我们计算模型Lennard-Jones混合物：氩-甲烷，氪-甲烷，氩-氪的固-液相图，并比较我们的模拟结果与实验数据和Cottin和蒙森最近的细胞理论预测。Lennard-Jones模型模拟结果和胞腔理论预测与实验相图定性一致。其中一种混合物，氩-氪，具有不同于其硬球对应物的相图，这表明吸引力相互作用是确定固液相行为的重要考虑因素。然后，我们系统地探索了Lennard-Jones参数空间，以研究固-液相图如何作为Lennard-Jones直径比σ11/σ22和井深比e11/e22的函数而变化。这最终在估计的bou.
Solid–liquid phase diagrams are calculated for binary mixtures of Lennard-Jones spheres using Monte Carlo simulation and the Gibbs–Duhem integration technique of Kofke. We calculate solid–liquid phase diagrams for the model Lennard-Jones mixtures: argon–methane, krypton–methane, and argon–krypton, and compare our simulation results with experimental data and with Cottin and Monson’s recent cell theory predictions. The Lennard-Jones model simulation results and the cell theory predictions show qualitative agreement with the experimental phase diagrams. One of the mixtures, argon–krypton, has a different phase diagram than its hard-sphere counterpart, suggesting that attractive interactions are an important consideration in determining solid–liquid phase behavior. We then systematically explore Lennard-Jones parameter space to investigate how solid–liquid phase diagrams change as a function of the Lennard-Jones diameter ratio, σ11/σ22, and well-depth ratio, e11/e22. This culminates in an estimate of the bou...