分子动力学模拟研究流体微观结构和扩散性质  

Application of molecular dynamics in studying microstructure and diffusion coefficients of liquids

作　　者：陆小华[1] 王俊[1] 朱宇[1] 丁皓[1] 周健[1] 王延儒[1] 时钧[1] 

机构地区：[1]南京工业大学化工学院,江苏南京210009

出　　处：《南京工业大学学报（自然科学版）》2002年第1期7-11,共5页Journal of Nanjing Tech University(Natural Science Edition)

基　　金：国家杰出青年基金资助项目 (2 992 5 616)

摘　　要：通过分子动力学模拟得到了纯水、超临界水以及电解质溶液的微观结构 ,从而对固液相变、离子水化、离子配位数等做出了微观解释与证明。通过分子动力学模拟了有机物在超临界二氧化碳中的扩散系数 ,在几十个研究体系中取得了与实验值较吻合的结果 ,并以此为基础 ,提出了一个普遍化的扩散系数预测方程。通过这些工作 ,既从微观上阐述了现象的本质 ,又在宏观上得到了可方便的应用于工程设计的结果 。Microstructure of pure water, supercritical water and electrolyte solutions were acquired through MD. Then transition between solid and liquid, hydration of ions and coordination number of ions etc. were explained and verified from microscopic view. Diffusion coefficients of organics in supercritical carbon dioxide were also obtained through MD and the simulation′s results were in good agreement with experimental results in several different systems. Finally a new generalized equation of predicting diffusion coefficients was proposed based on the MD results. The work not only cleared the essence of some phenomena from microscopic view but also was able to be applied directly in designing of processes from macroscopic view, which means molecular simulation will be used more widely as an advanced tool in scientific research in the near future.

关 键 词：分子模拟 分子动力学 微观结构 扩散系数 流体 化学工业 传质速率 

分 类 号：TQ021.4[化学工程]