Complete ab initio three-body nonadditive potential in Monte Carlo simulations of vapor-liquid equilibria and pure phases of argon
Complete ab initio three-body nonadditive potential in Monte Carlo simulations of vapor-liquid equilibria and pure phases of argon
复制标题
气液平衡和氩纯相的蒙特卡罗模拟中完整的从头算三体非加和势
DOI：
10.1063/1.1370084
复制
发表时间：
2001
影响因子：
4.4
通讯作者：
K. Szalewicz
中科院分区：
文献类型：
--
作者：
R. Bukowski;K. Szalewicz
完整的从头算三体非加性，包括短程的贡献，已被用于第一次在蒙特卡罗模拟的液体，气体和液-汽平衡氩。得到的纯相的相平衡参数和pV数据与实验结果基本一致。各种三体相互作用组件的重要性进行了评估和它们的关系的液体结构进行了研究。虽然短程贡献的非加性是相当大的，这些和其他组件之间发生的抵消在典型的液体原子间的距离，使总的三体非加性效应非常类似于一个简单的三重偶极子电位。根据模拟结果对三项维里状态方程的性能进行了评估。
Complete ab initio three-body nonadditivity, including the short-range contributions, has been used for the first time in Monte Carlo simulations of liquid, gas, and liquid–vapor equilibrium of argon. Very good overall agreement with experiment has been achieved for phase equilibrium parameters and pV data of pure phases. The importance of various three-body interaction components has been assessed and their relationship to the liquid structure has been investigated. Although the short-range contributions to the nonadditivity are quite large, cancellations occurring between these and other components at the interatomic distances typical for the liquid make the total three-body nonadditive effect very similar to that given by a simple triple-dipole potential. Performance of the three-term virial equation of state is assessed based on the results of simulations.