计算机模拟技术在晶习预测方面的应用  

Application of computer simulation technology in predicting crystals habit

作　　者：杜娟[1,2] 陈镇[2] 吴玉龙[2] 杨明德[2] 袁建军[1] 胡湖生[2] 

机构地区：[1]天津科技大学天津市海洋资源与化学重点实验室,天津300457 [2]清华大学核能与新能源技术研究院

出　　处：《无机盐工业》2010年第10期12-14,共3页Inorganic Chemicals Industry

摘　　要：简要介绍了晶习预测在工业结晶过程中的应用和意义。分别在分子模拟、分子动力学及量子化学领域应用几种计算机模拟软件(包括Cerius2,MD,VASP等)在晶习预测方面进行了评述;并就上述软件的特点和应用进行了比较;举例说明了它们在晶习预测方面的重要用途,并对未来的发展方向做了展望。为工业结晶领域由宏观到微观的转化提供了一定的理论依据。Application and significance of predicting the crystals habit in industrial crystallization were briefly introduced.And several computer simulation softwares（including Cerius2,MD,VASP etc.） have been reviewed in predicting the crystals habit in the fields of molecular simulation,molecular dynamics,and quantum chemistry,respectively.Features and applications of those softwares above were compared,and examples were given to illustrate their important uses in predicting the crystals habit.Furthermore,future development direction of computer simulation in predicting the crystals habit was also put forward.Prediction of the crystals habit provided a theoretical basis for the transformation of industrial crystallization from macroscopic to microcosmic.

关 键 词：晶习预测 分子动力学 晶体生长机制 

分 类 号：TQ015.9[化学工程]