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.
出处
《无机盐工业》
CAS
北大核心
2010年第10期12-14,共3页
Inorganic Chemicals Industry
关键词
晶习预测
分子动力学
晶体生长机制
crystal habit prediction
molecule dynamics
crystal growth mechanism
