超高压水的分子动力学模拟  

Molecular Dynamics Simulation of Water under Superhigh Pressure

作　　者：周晓平[1] 杨向东[1] 刘锦超[1,2] 

机构地区：[1]四川大学原子与分子物理研究所,四川成都610065 [2]四川光和能源技术开发有限公司,四川成都610065

出　　处：《高压物理学报》2009年第4期310-314,共5页Chinese Journal of High Pressure Physics

基　　金：国家科技支撑计划项目(2007ABAD50B00)

摘　　要：采用平衡分子动力学（EMD）方法,模拟研究了温度范围为243348 K、压强范围为0.1400 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。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.

关 键 词：分子动力学 超高压 水 

分 类 号：O521.2[理学—高压高温物理]