Application of excluded volume map sampling to phase equilibrium calculations in the Gibbs ensemble
Application of excluded volume map sampling to phase equilibrium calculations in the Gibbs ensemble
复制标题
排除体积图采样在吉布斯系综中相平衡计算中的应用
DOI：
10.1063/1.458138
复制
发表时间：
1990
影响因子：
4.4
通讯作者：
A. Panagiotopoulos
中科院分区：
文献类型：
--
作者：
M. R. Stapleton;A. Panagiotopoulos
本文介绍了一种改进的吉布斯系综液液相平衡研究方法。这种改进是基于最近由Deitrick等人引入的排除体积图采样（EVMS）技术，这已经显示出增加了Widom粒子插入方法可以应用于计算化学势的液体密度范围。EVMS在Gibbs系综中的应用大大提高了Gibbs模拟中粒子交换移动的效率。我们首先证明了改进的方法与吉布斯模拟的液液相平衡在两个组件的Lennard-Jones流体。地图方法的结果在一个显着减少这些模拟所需的计算时间时，尝试互换的数量很大。使用EVMS Gibbs技术对模型氮氦混合物中的流体-流体相平衡进行了详细的模拟研究。通常，吉布斯模拟液-液平衡在这个流感…
An improved method for studying liquid–liquid phase equilibria in the Gibbs ensemble is described. The improvement is based on the excluded volume map sampling (EVMS) technique, recently introduced by Deitrick et al., which has been shown to increase the liquid density range over which the Widom particle insertion method can be applied for the calculation of the chemical potential. Application of EVMS in the Gibbs ensemble greatly improves the efficiency of the particle interchange moves in a Gibbs simulation. We first demonstrate the improved method with Gibbs simulations of liquid‐liquid phase equilibria in a two‐component Lennard‐Jones fluid. The map method results in a significant reduction in the computing time required for these simulations when the number of attempted interchanges is large. A detailed simulation study of fluid–fluid phase equilibria in a model nitrogen‐helium mixture was performed using the EVMS Gibbs technique. Typically, a Gibbs simulation of liquid–liquid equilibrium in this flu...