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Int. J. Mol. Sci. 2005, 6(12), 291-302; doi:10.3390/i6120291
Article

Study of Polymorph Prediction For L-Ascorbic Acid

1,* , 1, 2 and 2
1 Department of Chemistry and Chemical Biology, Stevens Institute of Technology, Hoboken, New Jersey 07030, USA 2 Highly Filled Materials Institute (HFMI), Stevens Institute of Technology, Hoboken, New Jersey 07030, USA
* Author to whom correspondence should be addressed.
Received: 31 October 2005 / Accepted: 29 November 2005 / Published: 6 December 2005
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Abstract

Possible polymorphs of L-ascorbic acid were investigated, considering eight space groups and assuming one molecule in the asymmetric unit. The grid-search method was compared with a Monte Carlo approach as performed in the Biosym / MSI polymorph Predictor. A number of possible crystal structures were found, including the experimental structure. Energy minimizations were performed with a united-atom force field. In all cases, the experimental structure had a low lattice energy. The number of hypothetical crystal structures was reduced considerably by removing space-group symmetry constraints, or by a primitive molecular dynamic shake-up. Nevertheless, sufficient structures of equal or lower energy compared with the experimental structure remained to suggest that other factors need to be considered for polymorph predictions of materials.
Keywords: Polymorph predictor; Crystal structure prediction; L-Ascorbic Acid Polymorph predictor; Crystal structure prediction; L-Ascorbic Acid
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).
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Arslantas, A.; Ermler, W.C.; Yazici, R.; Kalyon, D.M. Study of Polymorph Prediction For L-Ascorbic Acid. Int. J. Mol. Sci. 2005, 6, 291-302.

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