水-甲醇体系的Monte Carlo分子模拟

Monte Carlo Molecular Simulation for Water-Methanol System

本文应用Monte Carlo分子模拟方法对水、甲醇、水-甲醇的1∶1混合物、甲醇无限稀释时的水溶液和水无限稀释时的甲醇溶液等五个体系进行了研究。采用TIP分子位能函数,得到了上述体系的热力学性质、原子径向分布函数、分子氢键配位数分布。并以Monte Carlo分子模拟获得的结构函数与X射线衍射实验结果进行了比较。

Five systems including the pure water, pure mathanol, 1: 1 mixture for watermethanol, infinite dilute aqueous solution are infinite dilute methanol solution are studied by means of Monte Carlo molecular simulation. The transferable intermolecular potential funotion (TIP) is used. The thermodynamic properties, atomic radial distribution function, distribution of coordination number of hydrogen bond for the above systems are obtained. The X-ray structure functions of pure water, pure methanol and 1: 1 mixture for water-methanol, which are measured by X-ray diffractometer, agree with those obtained from Monte Carlo molecular simulation.