方阱流体汽液共存性质的Monte　Carlo模拟

Monte Carlo Simulation on the Coexistence Properties of Square-Well Fluid

本文应用Ｇｉｂｂｓ系综ＭｏｎｔｅＣａｒｌｏ方法，对纯方阱流体的汽液共存性质进行了模拟计算。得到汽液两相的饱和密度，并根据模拟数据外推以估测临界点。由此得到的对比临界温度和密度分别为Ｔｃ＝ＲＴｃ／ε＝１．２７，ρｃ＝ρｃσ３＝０．３１，与Ａｌｄｅｒ等人的分子动力学模拟结果吻合。此外，还计算了六个温度下两相的构型能、压力和径向分布函数。

In this work,the Gibbs ensemble Monte Carlo simulation method was applied to calculate the coexistence properties of pure Square-Well fluid. The saturated densities of Vapour and Liquid were obtained,and these simulated data were used to extrapolate to estimate the critical point.The reduced critical temperature and density read 1.27 and 0. 31,respectively, which are in good agreement with the Molecular Dynamics simulated results of Alder et al. In addition, the configurational energies and pressures of the two phases at six temperatures were also given.