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