Examination of the Adequacy of the 12–6 Potential for Liquid Argon by Means of Monte Carlo Calculations
Examination of the Adequacy of the 12–6 Potential for Liquid Argon by Means of Monte Carlo Calculations
复制标题
通过蒙特卡罗计算检查液氩 12-6 潜力的充足性
DOI：
--
复制
发表时间：
1969
期刊：
影响因子：
--
通讯作者：
K. Singer
中科院分区：
文献类型：
--
作者：
I. R. Mcdonald;K. Singer
报告了在压力高达 700 atm 时三相点和临界温度之间的温度范围内氩气热力学性质的蒙特卡罗计算。结果表明，Lennard-Jones 12-6 势与 Michels 等人提出的参数，即 e / k = 119.8°K 和 σ = 3.405 A，导致内能和压力与实验值相当一致。通过将势阱深度减小到 e / k = 117.2°K，可以大大提高与实验的总体一致性。简要讨论了其他势的使用、非加和性校正的重要性以及蒙特卡罗结果与分子动力学方法获得的结果之间的一致性。
Monte Carlo calculations of thermodynamic properties of argon are reported for the temperature range between the triple point and the critical temperature at pressures up to 700 atm. It is shown that the Lennard‐Jones 12–6 potential with the parameters proposed by Michels et al., viz., e / k = 119.8°K and σ = 3.405 A, leads to internal energies and pressures which are in fair agreement with the experimental values. The over‐all agreement with experiment may be substantially improved by reducing the depth of the potential well to e / k = 117.2°K. The use of other potentials, the importance of nonadditivity corrections, and the agreement between the Monte Carlo results and those obtained by the method of molecular dynamics are briefly discussed.