用分子动力学方法(MD)模拟水分子在TGDDM/DDS交联环氧树脂中的扩散,分析了温度和含水量对水在环氧聚合物中扩散系数的影响。基于Einstein公式,通过均方位移曲线计算的扩散系数表明,温度越高,水分子扩散系数越大,与文献中所给出的实验值相吻合:在含4个不同水浓度的环氧体系中,得到的水分子氧原子间的径向分布函数表明,含水量越高,存在于系统中的水越易以水分子簇形式存在。从微观上证实了模拟结果-扩散系数随水浓度的升高而增加,此结论也通过实验得到了证实。 The molecular dynamics (MD) was used to simulate the diffusion of water molecules in TGDDM / DDS crosslinked epoxy resin. The influence of temperature and water content on the diffusion coefficient of water in epoxy polymer was analyzed. Based on the Einstein formula, the diffusion coefficient calculated by the mean square displacement curve shows that the higher the temperature is, the larger the water molecule diffusion coefficient is, which is consistent with the experimental data given in the literature. In the epoxy system containing 4 different water concentrations , The radial distribution function of the oxygen atoms in the water molecule obtained shows that the higher the water content is, the easier the water existing in the system exists in the form of water clusters. The simulation results are confirmed microscopically - the diffusion coefficient increases with the increase of water concentration, and this conclusion is confirmed by experiments.