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Title: Effect of solution speciation of impurities on α-glycine crystal habit: A molecular modeling study
Authors: Poornachary, S.K.
Chow, P.S.
Tan, R.B.H. 
Keywords: A1. Computer simulation
A1. Crystal morphology
A1. Impurities
B1. Organic compounds
Issue Date: 1-Jun-2008
Citation: Poornachary, S.K., Chow, P.S., Tan, R.B.H. (2008-06-01). Effect of solution speciation of impurities on α-glycine crystal habit: A molecular modeling study. Journal of Crystal Growth 310 (12) : 3034-3041. ScholarBank@NUS Repository.
Abstract: In a recent work, we reported that solution speciation of certain "tailor-made" impurities (viz. aspartic and glutamic acids) controlled their stereoselective interactions at the α-glycine crystal interfaces [S.K. Poornachary, P.S. Chow, R.B.H. Tan, R.J. Davey, Cryst. Growth Des. 7(2) (2007) 254]. In this contribution, we rationalize this mechanism using molecular modeling and atom-atom potential energy calculations. The simulation results show preferential interaction of the impurity zwitterions on a flat (0 1 0) surface, and of the impurity anions either at the kink site on the (0 1 0) step, or on the (0 1 1) surface. We corroborate these results with the growth inhibition observed along b- and c-axes of α-glycine crystals in the presence of these impurities. © 2008 Elsevier B.V. All rights reserved.
Source Title: Journal of Crystal Growth
ISSN: 00220248
DOI: 10.1016/j.jcrysgro.2008.02.034
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