分子动力学模拟乙醇／水二元混合物的扩散性质

采用分子动力学方法模拟乙醇／水混合物的扩散性质．模拟中乙醇分子采用点点刚性模型，水分子采用TIP4P模型，在全浓度范围内计算乙醇和水的自扩散系数，分别与实验值和文献的MD模拟值比较．水溶液中，水的自扩散系数描述为结合水分子和自由水分子的综合贡献．计算结果表明，我们采用的乙醇和水的模型对正确描述乙醇／水混合物扩散性质是可行的．

Molecular Dynamics Simulation of Ethanol/Water Mixture for Diffusion Properties

The diffusion properties of mixtures of ethanol/water mixtures have been carried out by molecular dynamics simulation. The simulations are performed using a relatively simple rigid site-site model for ethanol and the TIP4P water and the diffusion coefficients data are compared with the reference data. The self-diffusion of water in mixture is described in term of ＂bound＂ and ＂free＂ water molecules. The simulation results suggest that the interaction potential models used is effective to describe the diffusion properties of the binary mixture.