Study of polymorph prediction for L-ascorbic acid

Ali Arslantas, Walter C. Ermler, Rahmi Yazici, Dilhan M. Kalyon

Research output: Contribution to journalArticlepeer-review

6 Scopus citations

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.

Original languageEnglish
Pages (from-to)291-302
Number of pages12
JournalInternational Journal of Molecular Sciences
Volume6
Issue number12
DOIs
StatePublished - Dec 2005

Keywords

  • Crystal structure prediction
  • L-Ascorbic Acid
  • Polymorph predictor

Fingerprint

Dive into the research topics of 'Study of polymorph prediction for L-ascorbic acid'. Together they form a unique fingerprint.

Cite this