Effects of Solvent and Impurities on Crystal Morphology of Zinc Lactate Trihydrate

doi:10.1016/S1004-9541(14)60026-4

Chin.J.Chem.Eng. ›› 2014, Vol. 22 ›› Issue (2): 221-226.DOI: 10.1016/S1004-9541(14)60026-4

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Effects of Solvent and Impurities on Crystal Morphology of Zinc Lactate Trihydrate

YANG Xiangyu, QIAN Gang, ZHANG Xiangyang, DUAN Xuezhi, ZHOU Xinggui

State Key Laboratory of Chemical Engineering, East China University of Science and Technology, Shanghai 200237, China

Received:2012-02-21 Revised:2012-11-30 Online:2014-01-28 Published:2014-02-05
Contact: ZHOU Xinggui
Supported by:
Supported by the Shanghai Commission of Science and Technology (06SR07108) and the OpenProject of State Key Laboratory of Chemical Engineering (08C08).

Effects of Solvent and Impurities on Crystal Morphology of Zinc Lactate Trihydrate

杨芗钰, 钱刚, 张相洋, 段学志, 周兴贵

State Key Laboratory of Chemical Engineering, East China University of Science and Technology, Shanghai 200237, China

通讯作者: ZHOU Xinggui
基金资助:
Supported by the Shanghai Commission of Science and Technology (06SR07108) and the OpenProject of State Key Laboratory of Chemical Engineering (08C08).

Abstract

Abstract: 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.

Key words: crystal morphology, molecular simulation, solvent effect, impurity adsorption

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.

关键词: crystal morphology, molecular simulation, solvent effect, impurity adsorption

YANG Xiangyu, QIAN Gang, ZHANG Xiangyang, DUAN Xuezhi, ZHOU Xinggui . Effects of Solvent and Impurities on Crystal Morphology of Zinc Lactate Trihydrate[J]. Chin.J.Chem.Eng., 2014, 22(2): 221-226.

杨芗钰, 钱刚, 张相洋, 段学志, 周兴贵. Effects of Solvent and Impurities on Crystal Morphology of Zinc Lactate Trihydrate[J]. Chinese Journal of Chemical Engineering, 2014, 22(2): 221-226.

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Effects of Solvent and Impurities on Crystal Morphology of Zinc Lactate Trihydrate

Effects of Solvent and Impurities on Crystal Morphology of Zinc Lactate Trihydrate

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