Please use this identifier to cite or link to this item: http://hdl.handle.net/10773/19815
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dc.contributor.authorKurnia, Kiki A.pt
dc.contributor.authorPinho, Simao P.pt
dc.contributor.authorCoutinho, Joao A. P.pt
dc.date.accessioned2017-12-07T19:25:47Z-
dc.date.issued2014pt
dc.identifier.issn0888-5885pt
dc.identifier.urihttp://hdl.handle.net/10773/19815-
dc.description.abstractIonic liquids (ILs) have attracted great attention, from both industry and academia, as alternative fluids for very different types of applications. The large number of cations and anions allow a wide range of physical and chemical characteristics to be designed. However, the exhaustive measurement of all these systems is impractical, thus requiring the use of a predictive model for their study. In this work, the predictive capability of the conductor-like screening model for real solvents (COSMO-RS), a model based on unimolecular quantum chemistry calculations, was evaluated for the prediction water activity coefficient at infinite dilution, gamma(infinity)(w), in several classes of ILs. A critical evaluation of the experimental and predicted data using COSMO-RS was carried out. The global average relative deviation was found to be 27.2%, indicating that the model presents a satisfactory prediction ability to estimate gamma(infinity)(w) in a broad range of ILs. The results also showed that the basicity of the ILs anions plays an important role in their interaction with water, and it considerably determines the enthalpic behavior of the binary mixtures composed by Its and water. Concerning the cation effect, it is possible to state that generally gamma(infinity)(w) increases with the cation size, but it is shown that the cation-anion interaction strength is also important and is strongly correlated to the anion ability to interact with water. The results here reported are relevant in the understanding of ILs-water interactions and the impact of the various structural features of its on the gamma(infinity)(w) as these allow the development of guidelines for the choice of the most suitable lLs with enhanced interaction with water.pt
dc.language.isoengpt
dc.publisherAMER CHEMICAL SOCpt
dc.relationinfo:eu-repo/grantAgreement/FCT/3599-PPCDT/121520/PTpt
dc.relationinfo:eu-repo/grantAgreement/FCT/COMPETE/132937/PTpt
dc.relationinfo:eu-repo/grantAgreement/FCT/SFRH/SFRH%2FBPD%2F88101%2F2012/PTpt
dc.relationinfo:eu-repo/grantAgreement/FCT/COMPETE/132936/PTpt
dc.rightsrestrictedAccesspor
dc.subjectORGANIC SOLUTESpt
dc.subjectCOSMO-RSpt
dc.subjectMUTUAL SOLUBILITIESpt
dc.subjectBINARY-MIXTURESpt
dc.subjectQSPR ANALYSISpt
dc.subjectTHIOCYANATEpt
dc.subjectEXTRACTIONpt
dc.subjectALCOHOLSpt
dc.subjectETHANOLpt
dc.subjectSYSTEMSpt
dc.titleEvaluation of the Conductor-like Screening Model for Real Solvents for the Prediction of the Water Activity Coefficient at Infinite Dilution in Ionic Liquidspt
dc.typearticlept
dc.peerreviewedyespt
ua.distributioninternationalpt
degois.publication.firstPage12466pt
degois.publication.issue31pt
degois.publication.lastPage12475pt
degois.publication.titleINDUSTRIAL & ENGINEERING CHEMISTRY RESEARCHpt
degois.publication.volume53pt
dc.date.embargo10000-01-01-
dc.relation.publisherversion10.1021/ie5021415pt
dc.identifier.doi10.1021/ie5021415pt
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