中国化学工程学报（英文版）
中國化學工程學報（英文版）
중국화학공정학보（영문판）
CHINESE JOURNAL OF CHEMICAL ENGINEERING
2014年
2期
221-226
,共6页
杨芗钰%钱刚%张相洋%段学志%周兴贵
楊薌鈺%錢剛%張相洋%段學誌%週興貴
양향옥%전강%장상양%단학지%주흥귀
crystal morphology%molecular simulation%solvent effect%impurity adsorption
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.
