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Study of Polymorph Prediction For L-Ascorbic Acid
Department of Chemistry and Chemical Biology, Stevens Institute of Technology, Hoboken, New Jersey 07030, USA
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
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
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MDPI and ACS Style
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.
Arslantas A, Ermler WC, Yazici R, Kalyon DM. Study of Polymorph Prediction For L-Ascorbic Acid. International Journal of Molecular Sciences. 2005; 6(12):291-302.
Arslantas, Ali; Ermler, Walter C.; Yazici, Rahmi; Kalyon, Dilhan M. 2005. "Study of Polymorph Prediction For L-Ascorbic Acid." Int. J. Mol. Sci. 6, no. 12: 291-302.