Water Effect on Secondary Nucleation of the β-Form on the Surface of the -Form of L-Glutamic Acid
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- 作者：Shanshan Liang ; Xuezhi Duan ; Xiangyang Zhang ; Gang Qian and Xinggui Zhou
- 刊名：Chemical Engineering & Technology
- 出版年：2016
- 出版时间：July, 2016
- 年：2016
- 卷：39
- 期：7
- 页码：1295-1300
- 全文大小：616K
- ISSN：1521-4125
文摘
The role of water in the secondary nucleation of the stable β-form of L-glutamic acid (L-Glu) on three typical surfaces of the metastable α-form is investigated via molecular dynamics simulation. Comparing the simulation results on the surfaces in contact with solution with those on the surfaces in vacuum, it is obvious that water molecules do not cause any change in the order of the adsorption energies for the solute molecules on the three surfaces, but reduce the absolute values of the adsorption energies with the extent increasing in the order of {011} < {111} < {001} and retard the clustering behavior of solute molecules with the same order. Water molecules also weaken the inductive effects of the surfaces on the conformational change of α- to β-form. In general, the impact of water on secondary nucleation of the β-form on the surfaces of the α-form investigated here could provide a better understanding of the polymorphic transformation of L-Glu in solution.