中文摘要：

本文采用分子动力学模拟方法对湿空气两相平衡问题进行了研究。根据气液相平衡理论，建立了湿空气相平衡模型。水分子、空气分子的相互作用分别采用TIP4P势函数和L—J势函数，水分子与空气分子的相互作用采用L—J势函数．模拟中选取的水分子数为5488，空气分子数为512。模拟研究了湿空气相平衡过程两相中各成分的变化规律，模拟发现气液界面处存在空气分子富集现象，其浓度高于气相和液相的。基于此模型可以确定温度、压力等对气相含湿量和液相溶解度的影响。

英文摘要：

The phase equilibrium of moist air was studied by molecular dynamic simulations. According to phase equilibrium theory of gas and liquid, model of two phase equilibrium of moist air was established. TIP4P potential and L-J potential were used for the interaction of water molecular and air molecular separately. L-J potential was adopted for the interaction between water and air molecular. The simulated particle numbers of water molecular and air molecular were 5488 and 512 separately. The varying characteristic of each component in two phases is simulated during the process of phase equilibrium of moist air. It was founded that there exists concentrated phenomena of air molecular in the interface of gas and liquid phase. The concentration of air in the interface was higher than one in the gas or liquid phase. The effect of temperature and pressure on humidity ratio and solubility can be determined by this model.