水的汽液相平衡及径向分布的分子模拟研究

Study the vapor-liquid phase equilibrium and radial distribution of water by molecular simulation

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。

The Vapor-liquid Phase Equilibrium at 300K -600K and Radial Distribution Function at T = 300 K,ρ = 1.0 g/cm^3 of water are simulated respectively through constant-NVT Gibbs Ensemble Monte Carlo simulation and classical constant-NVT Monte Carlo simulation. The fixed point charge model of water presented by J. R. Errington was utilized, and the Buckingham Exp-6 potential combined with Columbian potential and Ewald Summation technique are used respectively to calculate the short range intermolecular interactions and long range charge-charge interactions in the simulations. The simulated results show fairly agreement with experiment data in the references. The good basis for the simulation of more complicated aqueous solution has been built up.