Molecular simulation of complete phase diagrams for binary mixtures
Molecular simulation of complete phase diagrams for binary mixtures
复制标题
二元混合物完整相图的分子模拟
DOI：
10.1002/aic.690470718
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发表时间：
2001
期刊：
影响因子：
3.7
通讯作者：
C. Hall
中科院分区：
文献类型：
--
作者：
Monica H Lamm;C. Hall
采用Monte Carlo模拟和Gibbs-Duhem积分技术计算了Lennard-Jones球二元混合物的汽-液、汽-固和液-固共存线。本文对直径比为σ 11 /σ 22 =0.85-1.0，吸引井深比为e11/e22 =0.625- 1.6的二元Lennard-Jones混合物，在减压下P * ψ Pσ 113/e11 =0.002，绘制了完整的汽、液、固三相平衡相图。采用Lorentz-Berthelot组合规则计算了跨物种相互作用参数σ 12和e12。系统地研究了全相图形状随直径比σ 11 /σ 12和井深比e11/e22的变化规律。相图类似于氩-甲烷、碘-硫、水-氯化钠、水-硝酸银、水-硝酸钾和对二氯苯-对二溴苯的实验结果。
Vapor-liquid, vapor-solid and liquid-solid coexistence lines are calculated for binary mixtures of Lennard-Jones spheres using Monte Carlo simulation and the Gibbs-Duhem integration technique. Complete phase diagrams showing equilibrium between vapor, liquid and solid phases are constructed for binary Lennard-Jones mixtures with diameter ratios ranging from σ 11 /σ 22 =0.85-1.0 and attractive well-depth ratios ranging from e 11 /e 22 =0.625-1.6, at a reduced pressure P * ≡Pσ 11 3 /e 11 =0.002. The Lorentz-Berthelot combining rules are used to calculate the cross-species interaction parameters σ 12 and e 12 . The variation in the shape of the complete phase diagrams change as a function of the diameter ratio σ 11 /σ 12 and well-depth ratio e 11 /e 22 is systematically explored. The phase diagrams resemble those found experimentally for argon-methane, iodine-sulfur, water-sodium chloride, water-silver nitrate, water-potassium nitrate, and p-dichlorobenzene-p-dibromobenzene.