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Insights into the influence of the molecular structures of fluorinated ionic liquids on their thermophysical properties. A soft-SAFT based approach

2019-01-01Artigo científico Acesso aberto
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dc.contributor.authorFerreira, Margarida L.
dc.contributor.authorAraújo, João M. M.
dc.contributor.authorPereiro, Ana B.
dc.contributor.authorVega, Lourdes F.
dc.contributor.institutionLAQV@REQUIMTE
dc.contributor.institutionDQ - Departamento de Química
dc.contributor.pblRSC - Royal Society of Chemistry
dc.date.accessioned2019-09-05T22:37:16Z
dc.date.available2022-03-28T00:31:11Z
dc.date.embargoedUntil2020-01-01
dc.date.issued2019-01-01
dc.descriptionFCT/MCTES - SFRH/BD/130965/2017 Investigador FCT 2014 (IF/00190/2014 to A. B. Pereiro and IF/00210/2014 to J. M. M. Araujo) projects PTDC/QEQ-EPR/5841/2014, PTDC/QEQ-FTT/3289/2014, and IF/00210/2014/CP1244/CT0003. This work was supported by the Associate Laboratory for Green Chemistry - LAQV, which is financed by national funds from FCT/MCTES (UID/QUI/50006/2019). Additional support was provided by the Center for Catalysis and Separation (CeCas Center) at Khalifa University, Abu Dhabi, through a research stay contract to M. L. Ferreira.
dc.description.abstractFluorinated ionic liquids (FILs) are a unique family of ionic liquids with remarkable properties, including the formation of three nano-segregated domains, which are very attractive for several emerging applications. However, the amount of available experimental data to fully characterize them is very scarce. We propose a systematic methodology to build FIL transferable molecular models within the soft-SAFT framework to describe the behaviour of FILs and their mixtures. A total of 38 FILs (pyridinium- and imidazolium-based FILs conjugated with fluorinated anions such as [N(CF 3 SO 2 ) 2 ] - , [CF 3 SO 3 ] - , [CF 3 CO 2 ] - , [C 4 F 9 SO 3 ] - and [C 4 F 9 CO 2 ] - ) have been modelled for this purpose using available data, paying special attention to the physical meaning of the parameters. The models are used to obtain molecular insights into the influence of the anion and cation molecular structures on the thermophysical properties of the FILs. It is concluded that the anion and anion fluorination are the leading features in the thermophysical properties investigated, as captured by soft-SAFT. Models for three FILs not included in the parametrization study were built from the transferable parameters, in excellent agreement with experimental data, underlining the robustness of the soft-SAFT approach. The methodology presented here allows a direct connection between the molecular characteristics of the FILs, the influence on their behaviour, and how this can be captured by a molecular-based equation of state. The procedure allows assembling FIL models with high predictive capabilities in an intuitive way regarding the process of parametrization from the molecular structure, allowing us to characterize their thermophysical behaviour where limited experimental data are available.en
dc.description.versionauthorsversion
dc.description.versionpublished
dc.format.extent19
dc.format.extent1306051
dc.identifier.doi10.1039/c8cp07522k
dc.identifier.issn1463-9076
dc.identifier.otherPURE: 12504403
dc.identifier.otherPURE UUID: 6bb49f95-e7a3-4b46-9865-c1cba60cc4ad
dc.identifier.otherScopus: 85063279950
dc.identifier.otherPubMed: 30838371
dc.identifier.otherWOS: 000462649400003
dc.identifier.otherORCID: /0000-0002-8648-7539/work/61986841
dc.identifier.urihttp://www.scopus.com/inward/record.url?scp=85063279950&partnerID=8YFLogxK
dc.identifier.urlhttps://www.scopus.com/pages/publications/85063279950
dc.language.isoeng
dc.peerreviewedyes
dc.subjectGeneral Physics and Astronomy
dc.subjectPhysical and Theoretical Chemistry
dc.titleInsights into the influence of the molecular structures of fluorinated ionic liquids on their thermophysical properties. A soft-SAFT based approachen
dc.typejournal article
degois.publication.firstPage6362
degois.publication.issue12
degois.publication.lastPage6380
degois.publication.titlePhysical Chemistry Chemical Physics
degois.publication.volume21
dspace.entity.typePublication
rcaap.rightsopenAccess

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