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首页> 外文期刊>The Journal of Chemical Physics >Critical point and phase behavior of the pure fluid and a Lennard-Jones mixture
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Critical point and phase behavior of the pure fluid and a Lennard-Jones mixture

机译：纯流体和Lennard-Jones混合物的临界点和相行为

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Monte Carlo simulations in the grand canonical ensemble were used to obtain liquid-vapor coexistence curves and critical points of the pure fluid and a binary mixture of Lennard-Jones particles. Critical parameters were obtained from mixed-field finite-size scaling analysis and subcritical coexistence data from histogram reweighting methods. The critical parameters of the untruncated Lennard-Jones potential were obtained as T-c* = 1.3120 +/- 0.0007, rho(c)* = 0.316 +/- 0.001 and p(c)* = 0.1279 +/- 0.0006. Our results for the critical temperature and pressure are not in agreement with the recent study of Caillol [J. Chem. Phys. 109, 4885 (1998)] on a four-dimensional hypersphere. Mixture parameters were epsilon(1) = 2 epsilon(2) and sigma(1) = sigma(2), with Lorentz-Berthelot combining rules for the unlike-pair interactions. We determined the critical point at T*=1.0 and pressure-composition diagrams at three temperatures. Our results have much smaller statistical uncertainties relative to comparable Gibbs ensemble simulations. (C) 1998 American Institute of Physics. [S0021-9606(98)51248-2]. [References: 30]
机译：大正则合奏中的蒙特卡罗模拟用于获得纯液体与Lennard-Jones粒子的二元混合物的液-汽共存曲线和临界点。关键参数是从混合域有限大小缩放分析中获得的，而亚临界共存数据是通过直方图重加权方法获得的。获得的截断的Lennard-Jones势的关键参数为T-c * = 1.3120 +/- 0.0007，rho（c）* = 0.316 +/- 0.001和p（c）* = 0.1279 +/- 0.0006。我们关于临界温度和压力的结果与Caillol的最新研究不一致[J.化学物理109，4885（1998）]。混合参数为epsilon（1）= 2 epsilon（2）和sigma（1）= sigma（2），其中Lorentz-Berthelot组合了不同对相互作用的规则。我们确定了T * = 1.0时的临界点和三个温度下的压力组成图。与可比的Gibbs集成模拟相比，我们的结果具有较小的统计不确定性。 （C）1998美国物理研究所。 [S0021-9606（98）51248-2]。 [参考：30]

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