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Study of Polymorph Prediction For L-Ascorbic Acid
AbstractPossible 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.
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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.View more citation formats
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.Chicago/Turabian Style
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.