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Computational and experimental study of the behavior of cyano-based ionic liquids in aqueous solution

2015Journal article Restricted access
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dc.contributor.authorBatista, Marta
dc.contributor.authorKurnia, Kiki A.
dc.contributor.authorPinho, Simão
dc.contributor.authorGomes, J.R.B.
dc.contributor.authorCoutinho, João A.P.
dc.date.accessioned2016-10-11T09:47:26Z
dc.date.available2016-10-11T09:47:26Z
dc.date.issued2015
dc.description.abstractThe solvation of cyano- (CN-) based ionic liquids (ILs) and their capacity to establish hydrogen bonds (H-bonds) with water was studied by means of experimental and computational approaches. Experimentally, water activity data were measured for aqueous solutions of ILs based on 1-butyl-3-methylimidazolium ([BMIM](+)) cation combined with one of the following anions: thiocyanate ([SCN](-)), dicyanamide ([DCA](-)), or tricyanomethanide ([TCM](-)), and of 1-ethyl-3-methylimidazolium tetracyanoborate ([EMIM][TCB]). From the latter data, water activity coefficients were estimated showing that [BMIM][SCN] and [BMIM][DCA], unlike [BMIM][TCM] and [EMIM][TCB], are able to establish favorable interactions with water. Computationally, the conductor like screening model for real solvents (COSMO-RS) was used to estimate the water activity coefficients which compare well with the experimental ones. From the COSMO-RS results, it is suggested that the polarity of each ion composing the ILs has a strong effect on the solvation phenomena. Furthermore, classical molecular dynamics (MD) simulations were performed for obtaining an atomic level picture of the local molecular neighborhood of the different species. From the experimental and computational data it is showed that increasing the number of CN groups in the ILs' anions does not enhance their ability to establish H-bonds with water but decreases their polarities, being [BMIM][DCA] and [BMIM][SCN] the ones presenting higher propensity to interact.pt_PT
dc.description.sponsorshipThis work was financed by Fundação para a Ciência e a Tecnologia (FCT, Portugal), European Union, QREN, FEDER and COMPETE for funding the CICECO (project PEst-C/ CTM/LA0011/2013), and LSRE/LCM (project PEst-C/EQB/ LA0020/2013) and for Programa Investigador FCT. FCT is also acknowledged for the Ph.D. and Postdoctoral Grants SFRH/BD/74551/2010 and SFRH/BPD/88101/2012 for M.L.S.B. and K.A.K., respectively.pt_PT
dc.identifier.citationBatista, Marta L. S.; Kurnia, Kiki A.; Pinho, Simão; Gomes, José R. B.; Coutinho, João A. P. (2015). Computational and experimental study of the behavior of cyano-based ionic liquids in aqueous solution. Journal of Physical Chemistry B. ISSN 1520-6106. 119:4, p.1567-1578pt_PT
dc.identifier.doi10.1021/jp510125xpt_PT
dc.identifier.issn1520-6106
dc.identifier.urihttp://hdl.handle.net/10198/13385
dc.language.isoengpt_PT
dc.relationIONIC LIQUIDS AS ENTRAINERS IN THE EXTRACTIVE DISTILLATION OF THE ETHANOL-WATER SYSTEM
dc.relationDEVELOPMENT OF IONIC LIQUIDS FORMULATIONS FOR THE PURIFICATION OF SHALE GAS
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/pt_PT
dc.subjectMolecular-dynamics simulationspt_PT
dc.subjectActivity-coefficientspt_PT
dc.subjectCosmo-RSpt_PT
dc.subjectInfinite dilutionpt_PT
dc.subjectThermodynamic propertiespt_PT
dc.subjectTransport-propertiespt_PT
dc.subjectPhase-equilibriapt_PT
dc.subjectWater mixturespt_PT
dc.subjectForce-fieldpt_PT
dc.titleComputational and experimental study of the behavior of cyano-based ionic liquids in aqueous solutionpt_PT
dc.typejournal article
dspace.entity.typePublication
oaire.awardTitleIONIC LIQUIDS AS ENTRAINERS IN THE EXTRACTIVE DISTILLATION OF THE ETHANOL-WATER SYSTEM
oaire.awardTitleDEVELOPMENT OF IONIC LIQUIDS FORMULATIONS FOR THE PURIFICATION OF SHALE GAS
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/COMPETE/PEst-C%2FCTM%2FLA0011%2F2013/PT
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/COMPETE/PEst-C%2FEQB%2FLA0020%2F2013/PT
oaire.awardURIinfo:eu-repo/grantAgreement/FCT//SFRH%2FBD%2F74551%2F2010/PT
oaire.awardURIinfo:eu-repo/grantAgreement/FCT//SFRH%2FBPD%2F88101%2F2012/PT
oaire.citation.endPage1578pt_PT
oaire.citation.issue4pt_PT
oaire.citation.startPage1567pt_PT
oaire.citation.titleJournal of Physical Chemistry Bpt_PT
oaire.citation.volume119pt_PT
oaire.fundingStreamCOMPETE
oaire.fundingStreamCOMPETE
person.familyNamePinho
person.givenNameSimão
person.identifier810882
person.identifier.ciencia-id481D-73AD-8D0F
person.identifier.orcid0000-0002-9211-857X
person.identifier.ridD-4148-2013
person.identifier.scopus-author-id7003570175
project.funder.identifierhttp://doi.org/10.13039/501100001871
project.funder.identifierhttp://doi.org/10.13039/501100001871
project.funder.identifierhttp://doi.org/10.13039/501100001871
project.funder.identifierhttp://doi.org/10.13039/501100001871
project.funder.nameFundação para a Ciência e a Tecnologia
project.funder.nameFundação para a Ciência e a Tecnologia
project.funder.nameFundação para a Ciência e a Tecnologia
project.funder.nameFundação para a Ciência e a Tecnologia
rcaap.rightsrestrictedAccesspt_PT
rcaap.typearticlept_PT
relation.isAuthorOfPublication8ef7789a-34f3-4915-a666-4efe26272a30
relation.isAuthorOfPublication.latestForDiscovery8ef7789a-34f3-4915-a666-4efe26272a30
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