文献类型：期刊文献

中文题名：Effects of Solvent and Impurities on Crystal Morphology of Zinc Lactate Trihydrate

英文题名：溶剂和杂质对三水乳酸锌晶体生长形貌的影响(英文)

作者：杨芗钰[1];钱刚[1];张相洋[1];段学志[1];周兴贵[1]

机构：[1]State Key Laboratory of Chemical Engineering,East China University of Science and Technology

年份：2014

卷号：22

期号：2

起止页码：221

中文期刊名：Chinese Journal of Chemical Engineering

外文期刊名：中国化学工程学报（英文版）

收录：CSTPCD;;Scopus;CSCD:【CSCD2013_2014】；

基金：Supported by the Shanghai Commission of Science and Technology (06SR07108) and the OpenProject of State Key Laboratory of Chemical Engineering (08C08).

语种：中文

中文关键词：crystal morphology; molecular simulation; solvent effect; impurity adsorption

外文关键词：杂质对;水合物;乳酸锌;结晶形态;溶剂;L-苹果酸;COMPASS;分子模拟

摘要：The crystal morphology of zinc lactate trihydrate in the absence or presence of impurities(viz.succinic acid,L-malic acid and D-malic acid)is investigated by molecular simulation based on surface docking model and COMPASS force field.Combing simulation results with our previous experimental results,it is found that the solvent mainly has an inhibition effect on the(0 0 2)surface,and succinic acid impurity will inhibit the growth of(0 0 2)and(0 1 1)surfaces while two enantiomers of malic acid impurity will inhibit the(0 0 2)and(1 0 0)surfaces,which are in good agreement with the experimental results.
The crystal morphology of zinc lactate trihydrate in the absence or presence of impurities （viz. succinic acid, L-malic acid and D-malic acid） is investigated by molecular simulation based on surface docking model and COMPASS force field. Combing simulation results with our previous experimental results, it is found that the solvent mainly has an inhibition effect on the （0 0 2） surface, and succinic acid impurity will inhibit the growth of （0 0 2） and （0 1 1） surfaces while two enantiomers of malic acid impurity will inhibit the （0 0 2） and （1 0 0） surfaces, which are in good agreement with the experimental results.