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采用J.R.Errington等提出的固定点电荷水分子新模型,分别以Buckingham Exp-6势能结合哥伦布势能模型计算分子间的短程作用及Ewald Summation方法计算电荷间的长程作用,采用恒NVT吉布斯系综Monte Carlo模拟方法模拟了水在300 K -600 K下的汽液相平衡,并采用经典的恒NVT系综Monte Carlo模拟方法模拟了水在温度T=300 K,p=1.0 g/cm3下的原子对径向分布函数。模拟结果与文献中的实验值吻合良好。本文工作为推广至更复杂水溶液体系的模拟打下了良好的基础。
Using the new fixed-point water molecule model proposed by JRErrington et al., The short-range intermolecular interaction between Buckingham Exp-6 potential and the Columbian potential energy model and the Ewald Summation method were used to calculate the long-range interaction between charges. The constant NVT Gibbs ensemble Monte Carlo simulation was used to simulate the vapor-liquid equilibrium of water at 300 K-600 K. The classical constant NVT ensemble Monte Carlo simulation was used to simulate the water temperature at T = 300 K and p = 1.0 g / cm 3 Atomic pair radial distribution function. The simulation results are in good agreement with the experimental data in the literature. The work in this paper has laid a good foundation for the simulation to be extended to more complex aqueous systems.