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

Bibliographic Details
Main Author: Ferreira, Margarida L.
Publication Date: 2019
Other Authors: Araújo, João M. M., Pereiro, Ana B., Vega, Lourdes F.
Format: Article
Language: eng
Source: Repositórios Científicos de Acesso Aberto de Portugal (RCAAP)
Download full: https://doi.org/10.1039/c8cp07522k
Summary: FCT/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.
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spelling Insights into the influence of the molecular structures of fluorinated ionic liquids on their thermophysical properties. A soft-SAFT based approachPhysics and Astronomy(all)Physical and Theoretical ChemistryFCT/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.Fluorinated 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.LAQV@REQUIMTEDQ - Departamento de QuímicaRUNFerreira, Margarida L.Araújo, João M. M.Pereiro, Ana B.Vega, Lourdes F.2022-03-28T00:31:11Z2019-01-012019-01-01T00:00:00Zinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article19application/pdfhttps://doi.org/10.1039/c8cp07522keng1463-9076PURE: 12504403http://www.scopus.com/inward/record.url?scp=85063279950&partnerID=8YFLogxKhttps://doi.org/10.1039/c8cp07522kinfo:eu-repo/semantics/openAccessreponame:Repositórios Científicos de Acesso Aberto de Portugal (RCAAP)instname:FCCN, serviços digitais da FCT – Fundação para a Ciência e a Tecnologiainstacron:RCAAP2024-05-22T17:40:45Zoai:run.unl.pt:10362/80278Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireinfo@rcaap.ptopendoar:https://opendoar.ac.uk/repository/71602025-05-28T17:12:03.005979Repositórios Científicos de Acesso Aberto de Portugal (RCAAP) - FCCN, serviços digitais da FCT – Fundação para a Ciência e a Tecnologiafalse
dc.title.none.fl_str_mv Insights into the influence of the molecular structures of fluorinated ionic liquids on their thermophysical properties. A soft-SAFT based approach
title Insights into the influence of the molecular structures of fluorinated ionic liquids on their thermophysical properties. A soft-SAFT based approach
spellingShingle Insights into the influence of the molecular structures of fluorinated ionic liquids on their thermophysical properties. A soft-SAFT based approach
Ferreira, Margarida L.
Physics and Astronomy(all)
Physical and Theoretical Chemistry
title_short Insights into the influence of the molecular structures of fluorinated ionic liquids on their thermophysical properties. A soft-SAFT based approach
title_full Insights into the influence of the molecular structures of fluorinated ionic liquids on their thermophysical properties. A soft-SAFT based approach
title_fullStr Insights into the influence of the molecular structures of fluorinated ionic liquids on their thermophysical properties. A soft-SAFT based approach
title_full_unstemmed Insights into the influence of the molecular structures of fluorinated ionic liquids on their thermophysical properties. A soft-SAFT based approach
title_sort Insights into the influence of the molecular structures of fluorinated ionic liquids on their thermophysical properties. A soft-SAFT based approach
author Ferreira, Margarida L.
author_facet Ferreira, Margarida L.
Araújo, João M. M.
Pereiro, Ana B.
Vega, Lourdes F.
author_role author
author2 Araújo, João M. M.
Pereiro, Ana B.
Vega, Lourdes F.
author2_role author
author
author
dc.contributor.none.fl_str_mv LAQV@REQUIMTE
DQ - Departamento de Química
RUN
dc.contributor.author.fl_str_mv Ferreira, Margarida L.
Araújo, João M. M.
Pereiro, Ana B.
Vega, Lourdes F.
dc.subject.por.fl_str_mv Physics and Astronomy(all)
Physical and Theoretical Chemistry
topic Physics and Astronomy(all)
Physical and Theoretical Chemistry
description FCT/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.
publishDate 2019
dc.date.none.fl_str_mv 2019-01-01
2019-01-01T00:00:00Z
2022-03-28T00:31:11Z
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv https://doi.org/10.1039/c8cp07522k
url https://doi.org/10.1039/c8cp07522k
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 1463-9076
PURE: 12504403
http://www.scopus.com/inward/record.url?scp=85063279950&partnerID=8YFLogxK
https://doi.org/10.1039/c8cp07522k
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv 19
application/pdf
dc.source.none.fl_str_mv reponame:Repositórios Científicos de Acesso Aberto de Portugal (RCAAP)
instname:FCCN, serviços digitais da FCT – Fundação para a Ciência e a Tecnologia
instacron:RCAAP
instname_str FCCN, serviços digitais da FCT – Fundação para a Ciência e a Tecnologia
instacron_str RCAAP
institution RCAAP
reponame_str Repositórios Científicos de Acesso Aberto de Portugal (RCAAP)
collection Repositórios Científicos de Acesso Aberto de Portugal (RCAAP)
repository.name.fl_str_mv Repositórios Científicos de Acesso Aberto de Portugal (RCAAP) - FCCN, serviços digitais da FCT – Fundação para a Ciência e a Tecnologia
repository.mail.fl_str_mv info@rcaap.pt
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