Insights into Polymorphic Transformation of l-Glutamic Acid: A Combined Experimental and Simulation Study
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- 作者：Shanshan Liang ; Xuezhi Duan ; Xiangyang Zhang ; Gang Qian ; Xinggui Zhou
- 刊名：Crystal Growth & Design
- 出版年：2015
- 出版时间：August 5, 2015
- 年：2015
- 卷：15
- 期：8
- 页码：3602-3608
- 全文大小：483K
- ISSN：1528-7505
文摘
Solution-mediated polymorphic transformation of l-glutamic acid (l-Glu) from 伪 to 尾 form was studied by combining experiments and molecular simulation. Experimental results show that the 尾 form mainly nucleates on the three surfaces of the 伪 form during the transformation, and the corresponding probability follows the order of {011} > {111} > {001}. Molecular simulation of the adsorption of molecule initially with 伪 or 尾 conformation on the three surfaces indicates that regardless of the initial conformation, the adsorption energies decrease in the order of {011} > {111} > {001}, which is consistent with the experimental results. Moreover, it reveals that the three surfaces have different abilities to induce the conformational change of 伪 to 尾. Especially, for a molecule adsorbed on the {011} surface initially with 伪 conformation, it will evolve into the 尾 conformation. These findings provide insights about the crucial role of 伪 form surfaces in the polymorphic transformation of l-Glu.