University of Limerick Institutional Repository

Improving estimates of the crystallization driving force: investigation into the dependence on temperature and composition of activity coefficients in solution

DSpace Repository

Show simple item record

dc.contributor.author Svärd, Michael
dc.contributor.author Valavi, Masood
dc.contributor.author Rasmuson, Åke C.
dc.date.accessioned 2018-10-18T11:00:47Z
dc.date.available 2018-10-18T11:00:47Z
dc.date.issued 2016
dc.identifier.uri http://hdl.handle.net/10344/7234
dc.description peer-reviewed en_US
dc.description.abstract In this work the influence of temperature and composition on the activity coefficient in solution has been investigated, based on isothermal and isobaric vapor-liquid equilibrium data for 30 binary systems classified into four groups: water-organic, polar-polar, polar-nonpolar, and nonpolar-nonpolar systems. It is shown that under most conditions the temperature dependence of the activity coefficient is clearly weaker than the composition dependence. The analysis is extended to include solid-liquid solubility data of 15 binary systems of relatively large and complex organic molecules in organic solvents. Based on this, a novel approach to estimate the thermodynamic driving force of crystallization from solution is proposed. Rather than assuming that the activity coefficient ratio equals unity, it is shown that in most cases a more accurate assumption is to neglect only the temperature dependence of the activity coefficient. This allows the activity coefficient ratio to be estimated from solid-liquid equilibrium data. en_US
dc.language.iso eng en_US
dc.publisher American Chemical Society en_US
dc.relation 12R2275 en_US
dc.relation.ispartofseries Crystal Growth and Design;16 (12), pp. 6951-6960
dc.relation.uri http://dx.doi.org/10.1021/acs.cgd.6b01137
dc.rights © 2016 ACS This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal Title, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see http://dx.doi.org/10.1021/acs.cgd.6b01137 en_US
dc.subject VLE en_US
dc.subject SLE en_US
dc.subject activity coefficient en_US
dc.subject driving force en_US
dc.subject temperature en_US
dc.subject solubility en_US
dc.title Improving estimates of the crystallization driving force: investigation into the dependence on temperature and composition of activity coefficients in solution 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.date.updated 2018-10-18T10:49:35Z
dc.description.version ACCEPTED
dc.identifier.doi 10.1021/acs.cgd.6b01137
dc.contributor.sponsor SFI en_US
dc.relation.projectid 12/RC/2275 en_US
dc.rights.accessrights info:eu-repo/semantics/openAccess en_US
dc.internal.rssid 2695141
dc.internal.copyrightchecked Yes
dc.identifier.journaltitle Crystal Growth & Design
dc.description.status peer-reviewed


Files in this item

This item appears in the following Collection(s)

Show simple item record

Search ULIR


Browse

My Account

Statistics