利用分子动力学模拟方法对纯水溶液的氢键转化动力学性质进行了深入的微观探讨,溶液中非氢键构型为寿命较短(0.1～0.2 ps)的过渡态构型,我们发现氢键交换通过两种过渡构型完成,氢键角度扭曲激发后与氢键第一壳层水分子沿路径1交换,氢键径向拉伸激发后与氢键第二壳层水分子沿路径2交换,过渡态路径的选择具有温度依赖性.氢键转化需在旧氢键受体氢键过量和新氢键受体氢键不足,同时满足交换反应空间结构要求下才能完成.氢键交换反应对水分子平动和转动行为起着决定作用. The kinetic properties of hydrogen bonding in pure water were investigated by molecular dynamics simulation. The non-hydrogen bonding configuration in solution is a transition state with short lifetime (0.1 ~ 0.2 ps). We found that hydrogen bonding The exchange is accomplished through two transitional configurations. The hydrogen bond angle is distorted and excited and exchanged with the first shell water molecule along path 1, which is excited by the radial stretch excitation and exchanged with the second shell water molecule along path 2 , The choice of transition state path has a temperature dependence.Hydrogen bonding needs to be hydrogen bond over the old hydrogen bond acceptor hydrogen bond shortage and new hydrogen bond acceptor, while meeting the requirements of the exchange reaction space structure can be completed. Water molecules translation and rotation play a decisive role.