화학공학소재연구정보센터
Chemical Engineering & Technology, Vol.39, No.7, 1295-1300, 2016
Water Effect on Secondary Nucleation of the beta-Form on the Surface of the alpha-Form of L-Glutamic Acid
The role of water in the secondary nucleation of the stable beta-form of L-glutamic acid (L-Glu) on three typical surfaces of the metastable alpha-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 alpha- to beta-form. In general, the impact of water on secondary nucleation of the beta-form on the surfaces of the alpha-form investigated here could provide a better understanding of the polymorphic transformation of L-Glu in solution.