University of Limerick Institutional Repository

Influence of solvent and solid-state structure on nucleation of parabens

DSpace Repository

Show simple item record Yang, Huaiyu Svärd, Michael Zeglinski, Jacek Rasmuson, Åke C. 2018-11-28T15:34:37Z 2018-11-28T15:34:37Z 2014
dc.description peer-reviewed en_US
dc.description.abstract In the present work, the induction time for nucleation of ethyl paraben (EP) and propyl paraben (PP) in ethanol, ethyl acetate, and acetone has been measured at different levels of supersaturation. The induction time shows a wide variation among repeat experiments, indicative of the stochastic nature of nucleation. The solid–liquid interfacial energy and the size of the critical nucleus have been determined according to the classical nucleation theory. Combined with previous results for butyl paraben (BP), the nucleation behavior is analyzed with respect to differences in the solid phase of the three pure compounds, and with respect to differences in the solution. The results indicate that the difficulty of nucleation in ethanol and acetone increases in the order BP < PP < EP but is approximately the same in ethyl acetate. For each of the three parabens, the difficulty of nucleation increases in the order acetone < ethyl acetate < ethanol. The Gibbs energy of melting increases in the order BP < PP < EP, but the crystal structures are quite similar resulting in the basic crystal shape being very much the same. The solid–liquid interfacial energy is reasonably well correlated to the solvation energy, and even better correlated to the deformation energy, of the solute molecule within the first solvation shell as obtained by density functional theory calculations. en_US
dc.language.iso eng en_US
dc.publisher American Chemical Society en_US
dc.relation.ispartofseries Crystal Growth and Design;14 (8), pp. 3890-3902
dc.rights © 2014 ACS This document is the Accepted Manuscript version of a Published Work that appeared in final form in Crystal Growth and Design , copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see en_US
dc.subject interfacial energy en_US
dc.subject crystal-structures en_US
dc.subject critical nucleus en_US
dc.subject crystallization en_US
dc.title Influence of solvent and solid-state structure on nucleation of parabens en_US
dc.type info:eu-repo/semantics/article en_US
dc.type.supercollection all_ul_research en_US
dc.type.supercollection ul_published_reviewed en_US 2018-11-28T14:37:18Z
dc.identifier.doi 10.1021/cg500449d
dc.contributor.sponsor Chinese Scholarship Council en_US
dc.contributor.sponsor SFI en_US
dc.contributor.sponsor Swedish Research Council en_US
dc.contributor.sponsor HEA en_US
dc.relation.projectid 10/IN.1/B3038 en_US
dc.relation.projectid 621-2010-5391 en_US
dc.rights.accessrights info:eu-repo/semantics/openAccess en_US
dc.internal.rssid 1573734
dc.internal.copyrightchecked Yes
dc.description.status peer-reviewed

Files in this item

This item appears in the following Collection(s)

Show simple item record

Search ULIR


My Account