超高压水的分子动力学模拟

 采用平衡分子动力学（EMD）方法,模拟研究了温度范围为243~348 K、压强范围为0.1~400 MPa条件下水的热力学性质、结构和动力学性质，模拟结果与实验值吻合较好。模拟结果表明，随着压强的增大，水分子间的氢键作用增强，扩散系数减小；随着温度的升高，水分子间的氢键作用减弱，有序程度下降，扩散系数增大。但在过冷水中，扩散系数随压强的增大有增加的趋势。

Molecular Dynamics Simulation of Water under Superhigh Pressure

Thermodynamic properties and structure of water under superhigh pressure were investigated by Equilibrium Molecular Dynamics (EMD) simulations. The obtained heat of vaporization and self-diffusion coefficient are in good agreement with the experimental data. With the increase of pressure, the hydrogen bond strength between water molecules increases, while self-diffusion coefficient decreases. With the increase of temperature, the hydrogen bond strength between water molecules decreases, while self-diffusion coefficient increases. However in the supercooled water, self-diffusion coefficient increases with the increase of temperature.