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Thermodynamic vs. kinetic basis for polymorph selection

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dc.contributor.author Hodnett, Benjamin K.
dc.contributor.author Verma, Vivek
dc.date.accessioned 2019-05-17T09:22:23Z
dc.date.available 2019-05-17T09:22:23Z
dc.date.issued 2019
dc.identifier.uri http://hdl.handle.net/10344/7843
dc.description peer-reviewed en_US
dc.description.abstract Ratios of equilibrium solubilities rarely exceed two-fold for polymorph pairs. A model has been developed based on two intrinsic properties of polymorph pairs, namely the ratio of equilibrium solubilities of the individual pairs (C*me/C*st) and the ratio of interfacial energies (st/me) and one applied experimental condition, namely the supersaturation identifies which one of a pair of polymorphs nucleates first. A domain diagram has been developed, which identifies the point where the critical free energy of nucleation for the polymorph pair are identical. Essentially, for a system supersaturated with respect to both polymorphs, the model identifies that low supersaturation with respect to the stable polymorph (Sst) leads to an extremely small supersaturation with respect to the metastable polymorph (Sme), radically driving up the critical free energy with respect to the metastable polymorph. Generally, high supersaturations sometimes much higher than the upper limit of the metastable zone, are required to kinetically favour the metastable polymorph en_US
dc.language.iso eng en_US
dc.publisher MDPI
dc.relation 12RC2275 en_US
dc.relation.ispartofseries Processes 7, 272
dc.subject classical nucleation theory en_US
dc.subject polymorphs en_US
dc.subject interfacial energy en_US
dc.subject solubility en_US
dc.subject supersaturation en_US
dc.subject metastable zone width en_US
dc.title Thermodynamic vs. kinetic basis for polymorph selection 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
dc.identifier.doi 10.3390/pr7050272
dc.contributor.sponsor SFI en_US
dc.contributor.sponsor Irish Government’s Programme for Research in Third Level Institutions Cycle 5 en_US
dc.contributor.sponsor ERC en_US
dc.relation.projectid 12/RC/2275 en_US
dc.rights.accessrights info:eu-repo/semantics/openAccess en_US


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