Direct calculation of liquid-vapor phase equilibria from transition matrix Monte Carlo simulation
Direct calculation of liquid-vapor phase equilibria from transition matrix Monte Carlo simulation
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DOI：
10.1063/1.1572463
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发表时间：
2003-06-08
影响因子：
4.4
通讯作者：
Errington, JR
中科院分区：
文献类型：
--
作者：
Errington, JR
本文介绍了一种直接确定模型体系在沿着共存线任意温度下的汽液平衡的方法。该方法依赖于过渡矩阵蒙特卡罗思想开发的菲茨杰拉德，皮卡德，和银[Europhys。lett. 46，282（1999）]。在蒙特卡洛模拟期间，与如在常规模拟中所做的跟踪链访问给定状态的次数相反，监视沿着沿着马尔可夫链的状态之间的尝试的转换。数据收集非常高效，并获得非常精确的结果。该方法在巨正则系综和等温等压系综中实现。在给定温度下进行的模拟的主要结果是包括液体和蒸汽状态的密度范围的密度概率分布。蒸汽压和共存密度计算在一个简单的方式从概率分布。该方法被证明与Lennard-Jones流体。共存性质直接计算的温度范围从三相点到临界点。(C)2003年，美国物理学会。
An approach for directly determining the liquid-vapor phase equilibrium of a model system at any temperature along the coexistence line is described. The method relies on transition matrix Monte Carlo ideas developed by Fitzgerald, Picard, and Silver [Europhys. Lett. 46, 282 (1999)]. During a Monte Carlo simulation attempted transitions between states along the Markov chain are monitored as opposed to tracking the number of times the chain visits a given state as is done in conventional simulations. Data collection is highly efficient and very precise results are obtained. The method is implemented in both the grand canonical and isothermal-isobaric ensemble. The main result from a simulation conducted at a given temperature is a density probability distribution for a range of densities that includes both liquid and vapor states. Vapor pressures and coexisting densities are calculated in a straightforward manner from the probability distribution. The approach is demonstrated with the Lennard-Jones fluid. Coexistence properties are directly calculated at temperatures spanning from the triple point to the critical point. (C) 2003 American Institute of Physics.