有机分子晶体晶习预测的研究进展

Research Progress in Predicting the Habit of Organic Molecular Crystals

本文简要介绍了晶习预测在工业结晶过程中的意义 ;从结晶内部结构出发 ,阐述了晶习预测的基本原理 ,介绍了几种常见的理论模型 ,就上述模型的特点和用途进行了比较 ,并对未来的发展方向做了展望。附带介绍了几种常见的计算软件。

Recently,interests in predicting the habit of organic molecular crystals have been increased since the shape of a crystal affects solid-liquid separation characteristics,packaging,handling,drying,storage behavior and end-use properties of the crystallized material.The principle of modeling crystal morphology based on crystal structure is presented.Several kinds of theory models,which were widely investigated presently,were compared and the future of prediction of organic crystals was discussed.