高温高压水的分子动力学模拟-化学工业与工程-天津大学.PDFVIP

2008 年 3 月 　　 　化 　学 　工 　业 　与 　工 　程 第 25 卷 　第 2 期 　 Mar . 2008 CHEMICAL 　INDUSTRY　AND 　EN GINEERIN G Vol . 25 　　No . 2 ( ) 　　文章编号 :1004 - 9533 2008 02 - 0160 - 06 高温高压水的分子动力学模拟 董艳萍 ,董秀芹 ,张敏华 (天津大学石油化工技术开发中心绿色合成与转化教育部重点实验室 ,天津 300072) ( ) 摘要 :采用分子动力学 MD 模拟方法对高温高压水的结构性质和扩散系数进行了研究 。结果表 明 ,亚临界和超临界条件下水分子间的氢键作用比常温常压下明显减弱 。水分子的几何构型随温 度的升高呈现规律变化 ,键长逐渐减小 ,键角逐渐增大 。通过分析超临界状态下水的径向分布函 数看出 ,在一定压力下 ,径向分布函数峰值随着温度的升高呈现先增大后减小的趋势 。扩散系数 的模拟结果与文献试验值吻合良好 ,相对偏差小于 5 % 。 关键词 :分子动力学模拟 ;超临界水 ;微观结构 ;氢键 ;扩散系数 中图分类号 :O64516 　文献标识码 :A Molecular Dynamics Simulation of High Temperature and Pressure Water DON G Yanping , DON G Xiuqin , ZHAN G Minhua ( Key Laboratory for Green Chemical Technology , Ministry of Education , Tianj in University , Tianj in 300072 , China) Abstract :Microscopic structure , hydrogenbond and selfdiffusion properties of high temperature and pressure water were investigated by using molecular dynamics (MD) simulation . Moreover , the average geometrical configuration of water molecules at different state were analyzed . It was found that , with increasing temperature , the average number of hydrogen bond in water decreased , and the average geometrical configuration of water molecules changed regularly , bond length became shorter and H —O —H angle became larger . The changes were remarkable around the supercritical point . The microscopic structures of subcritical and supercritica