Vapour-Liquid Equilibria in Two-Dimensional Lennard-Jones Fluids: Unperturbed and Substrate-Mediated Films
Vapour-Liquid Equilibria in Two-Dimensional Lennard-Jones Fluids: Unperturbed and Substrate-Mediated Films
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DOI：
10.1080/00268979500102221
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发表时间：
1995-07
影响因子：
1.7
通讯作者：
Shaoyi Jiang;K. Gubbins
中科院分区：
文献类型：
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作者：
Shaoyi Jiang;K. Gubbins
应用Gibbs系综Monte Carlo模拟技术研究了二维Lennard-Jones（LJ）分子流体的汽液平衡。未扰动的2D薄膜和模型石墨基板上的薄膜进行了研究，在后者的情况下，选择的流体参数来模拟甲烷。使用大系统，在未扰动的2D膜的情况下多达8000个分子。考虑了临界点附近区域的尺寸效应，并对两个系统的临界温度和密度进行了估计。对于未受微扰的二维LJ薄膜，约化临界温度和密度分别为T*c = 0·498 ± 0·002和ρ*c = 0·360 ± 0·005。石墨上单层膜的相应值为T*c = 0·500 ± 0·002，ρ*c = 0·368 ± 0·005。石墨衬底的共存曲线上的影响被发现是小的，如预期的。甲烷在石墨上的共存曲线与实验数据的比较表明，模拟结果与实验数据吻合较好。
The Gibbs ensemble Monte Carlo simulation technique has been applied to study vapour-liquid equilibrium for two-dimensional (2D) fluids of Lennard-Jones (LJ) molecules. Both unperturbed 2D films and films on a model graphite substrate are investigated; in the latter case the fluid parameters are chosen to model methane. Large systems are used, up to 8000 molecules in the case of the unperturbed 2D films. Finite-size effects are accounted for in the region near the critical point, and the critical temperatures and densities are estimated for both systems. For the unperturbed 2D LJ films we find the reduced critical temperature and density to be T*c = 0·498 ± 0·002, and ρ*c = 0·360 ± 0·005. The corresponding values for the monolayer film on graphite are T*c = 0·500 ± 0·002, and ρ*c = 0·368 ± 0·005. The influence of the graphite substrate on the coexistence curve is found to be small, as expected. Comparisons of the simulated coexistence curve with experimental data for methane on graphite show good agreemen...