Please use this identifier to cite or link to this item: https://doi.org/10.1039/c0ce00614a
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dc.titleFirst-principle prediction of crystal habits in mixed solvents: α-glycine in methanol/water mixtures
dc.contributor.authorGnanasambandam, S.
dc.contributor.authorEnemark, S.
dc.contributor.authorRajagopalan, R.
dc.date.accessioned2014-06-17T07:41:09Z
dc.date.available2014-06-17T07:41:09Z
dc.date.issued2011-04-07
dc.identifier.citationGnanasambandam, S., Enemark, S., Rajagopalan, R. (2011-04-07). First-principle prediction of crystal habits in mixed solvents: α-glycine in methanol/water mixtures. CrystEngComm 13 (7) : 2208-2212. ScholarBank@NUS Repository. https://doi.org/10.1039/c0ce00614a
dc.identifier.issn14668033
dc.identifier.urihttp://scholarbank.nus.edu.sg/handle/10635/63924
dc.description.abstractWe show, using α-glycine in an equi-volume methanol/water mixture as example, that the influence of solvent and solvent mixtures on crystal habits can be predicted by using Extended Interface Structure Analysis (EISA), a hybrid multiscale method based on molecular simulations and theoretical thermodynamic analysis of the interfacial layer. The presence of methanol is shown to lead to a well-developed (010) face compared to the less-developed one observed in aqueous solutions and to cause plate-like, bipyramidal crystals to form. The results represent the first prediction of crystal habits as a function of effects of solvent mixtures from first principles and are consistent with the experimental data available for glycine in alcohol/water mixtures. The results also illustrate that the hybrid approach presented here can efficiently incorporate interfacial molecular-scale chemical events that control crystal growth and morphology when cosolvents, impurities or additives are used, and thus the methodology can serve as a theoretical adjunct to the increasingly powerful subnanoscale experimental probes for crystal growth. © 2011 The Royal Society of Chemistry.
dc.description.urihttp://libproxy1.nus.edu.sg/login?url=http://dx.doi.org/10.1039/c0ce00614a
dc.sourceScopus
dc.typeArticle
dc.contributor.departmentCHEMICAL & BIOMOLECULAR ENGINEERING
dc.description.doi10.1039/c0ce00614a
dc.description.sourcetitleCrystEngComm
dc.description.volume13
dc.description.issue7
dc.description.page2208-2212
dc.identifier.isiut000288562200008
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