TY - JOUR
T1 - Study of polymorph prediction for L-ascorbic acid
AU - Arslantas, Ali
AU - Ermler, Walter C.
AU - Yazici, Rahmi
AU - Kalyon, Dilhan M.
PY - 2005/12
Y1 - 2005/12
N2 - 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.
AB - 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.
KW - Crystal structure prediction
KW - L-Ascorbic Acid
KW - Polymorph predictor
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U2 - 10.3390/i6120291
DO - 10.3390/i6120291
M3 - Article
AN - SCOPUS:31144464652
SN - 1422-0067
VL - 6
SP - 291
EP - 302
JO - International Journal of Molecular Sciences
JF - International Journal of Molecular Sciences
IS - 12
ER -