Please use this identifier to cite or link to this item: https://doi.org/10.1021/cg300452n
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dc.titleGlycine open dimers in solution: New insights into α-glycine nucleation and growth
dc.contributor.authorYani, Y.
dc.contributor.authorChow, P.S.
dc.contributor.authorTan, R.B.H.
dc.date.accessioned2014-06-17T07:41:53Z
dc.date.available2014-06-17T07:41:53Z
dc.date.issued2012-10-03
dc.identifier.citationYani, Y., Chow, P.S., Tan, R.B.H. (2012-10-03). Glycine open dimers in solution: New insights into α-glycine nucleation and growth. Crystal Growth and Design 12 (10) : 4771-4778. ScholarBank@NUS Repository. https://doi.org/10.1021/cg300452n
dc.identifier.issn15287483
dc.identifier.urihttp://scholarbank.nus.edu.sg/handle/10635/63983
dc.description.abstractThe traditional view that α-glycine is preferentially nucleated from aqueous solution due to the presence of glycine cyclic dimers as precursors in the solution has been refuted in recent studies, which suggest that glycine molecules are present mainly as monomers in the solution. Our present work investigates the clustering behavior of glycine molecules in supersaturated aqueous solutions using molecular dynamics (MD) simulation, and our results show that glycine molecules exist predominantly as monomers at all concentrations studied for hydrogen-bond criteria of 2.2 Å/160° but that there are always at least 12% of glycine molecules existing as open dimers. Further, MD simulations are performed to study the effect of different building units on the growth of α-glycine crystal in supersaturated solutions. Our results suggest glycine open dimers to be the most favorable growth unit for α-glycine crystal. The presence of open dimers and the predominant monomers that are able to form open dimers in solution provides a convincing explanation for the preferential nucleation and growth of α-glycine. © 2012 American Chemical Society.
dc.description.urihttp://libproxy1.nus.edu.sg/login?url=http://dx.doi.org/10.1021/cg300452n
dc.sourceScopus
dc.typeArticle
dc.contributor.departmentCHEMICAL & BIOMOLECULAR ENGINEERING
dc.description.doi10.1021/cg300452n
dc.description.sourcetitleCrystal Growth and Design
dc.description.volume12
dc.description.issue10
dc.description.page4771-4778
dc.description.codenCGDEF
dc.identifier.isiut000309493300016
Appears in Collections:Staff Publications

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