吡拉西坦在溶液环境下的晶习预测  

Prediction of Crystal Habits of Piracetam in Solutions

作　　者：陈晓春[1,2] 朱丽 CHEN Xiao-chun;ZHU Li(Yunnan Open University,Yunnan Kunming 650000;Yunnan National Defense Industry Vocational and Technical College,Yunnan Kunming 650000,China)

机构地区：[1]云南开放大学,云南昆明650000 [2]云南国防工业职业技术学院,云南昆明650000

出　　处：《广州化工》2019年第23期46-48,共3页GuangZhou Chemical Industry

基　　金：云南省科技厅青年基金项目(No:2015FD040)

摘　　要：根据吡拉西坦晶型Ⅱ和晶型Ⅲ的晶胞参数搭建晶体模型,对其进行空间优化和BFDH模型优化后,采用AE模型确定其晶面,对晶面上药物分子与溶剂分子可能存在的相互作用进行了探讨,通过分析各晶面的相对生长速率,确定其形态学上重要的生长面及其表面结构,预测吡拉西坦在溶液环境中的晶习。将模拟得到的吡拉西坦各晶型的晶体形貌与实际晶习比较,发现结果吻合良好。Piracetam crystal formⅡand Ⅲ was established based on the cell parameters,and the crystal surfaces were determined by AE model after space optimization and BFDH model optimization.The possible interaction between drug and solvent molecules on the crystal surfaces was discussed.Morphologically important growth surfaces and their surface structures were determined by analyzing the relative growth rate of each crystal surface.Crystallization habit of piracetam in solutions was predicted.The simulated crystal habit was in good agreement with the actual crystal habit.

关 键 词：吡拉西坦 AE模型 晶习预测 

分 类 号：TQ914.1[化学工程]