关键词: 水, 热力学性质, 甲醇, Ｘ射线衍射分析, 缔合, 氢键, 径向分布函数, 蒙特卡罗模拟, 分子模拟

Five systems including the pure water, pure methanol, 1:1 mixture for water-methanol, infinite dilute aqueous solution and infinite dilute methanol solution are studied by means of Monte Carlo mol. simulation. The transferable intermol. potential function (TIP) is used. The thermodn. properties, atomic radial distribution function, distribution of coordination no. 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 mol. simulation.

Key words: WATER, THERMODYNAMIC PROPERTIES, METHANOL, X-RAY DIFFRACTION ANALYSIS, ASSOCIATION, HYDROGEN BONDS, RADIAL DISTRIBUTION FUNCTION, MONTECARLO SIMULATIONS