Systematic study of the influence of the molecular structure of fluorinated ionic liquids on the solubilization of atmospheric gases using a soft-SAFT based approach

Detalhes bibliográficos
Autor(a) principal: Ferreira, Margarida L.
Data de Publicação: 2019
Outros Autores: Llovell, Fèlix, Vega, Lourdes F., Pereiro, Ana B., Araújo, João M. M.
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
Texto Completo: http://hdl.handle.net/10362/114133
Resumo: FCT/ MCTES (Portugal) through grant SFRH/BD/130965/2017 (M. L. Ferreira) and Investigador FCT 2014 ( IF/00190/2014 to A. B. Pereiro and IF/00210/2014 to J. M. M. Araújo), and projects PTDC/EQU-EQU/29737/2017, PTDC/QEQ-FTT/3289/2014 and IF/00210/2014/CP1244/CT0003. This work was also supported by the Associate Laboratory for Green Chemistry – LAQV, which is financed by national funds from FCT / MCTES ( UID/QUI/50006/2019 ). Additional financial support has been provided by Khalifa University of Science and Technology through projects RCII-2018-24 (CeCaS Center) and RCII-2019-007 (RICH Center), as well as projects 2018-LC-01 and 2019-URL-IR1rQ-011 from Obra Social “La Caixa” .
id RCAP_35655ad53e4dd77e5f610e3499d921bf
oai_identifier_str oai:run.unl.pt:10362/114133
network_acronym_str RCAP
network_name_str Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
repository_id_str 7160
spelling Systematic study of the influence of the molecular structure of fluorinated ionic liquids on the solubilization of atmospheric gases using a soft-SAFT based approachAtmospheric gasesFluorinated ionic liquidsSoft-SAFTSolubilityElectronic, Optical and Magnetic MaterialsAtomic and Molecular Physics, and OpticsCondensed Matter PhysicsSpectroscopyPhysical and Theoretical ChemistryMaterials ChemistryFCT/ MCTES (Portugal) through grant SFRH/BD/130965/2017 (M. L. Ferreira) and Investigador FCT 2014 ( IF/00190/2014 to A. B. Pereiro and IF/00210/2014 to J. M. M. Araújo), and projects PTDC/EQU-EQU/29737/2017, PTDC/QEQ-FTT/3289/2014 and IF/00210/2014/CP1244/CT0003. This work was also supported by the Associate Laboratory for Green Chemistry – LAQV, which is financed by national funds from FCT / MCTES ( UID/QUI/50006/2019 ). Additional financial support has been provided by Khalifa University of Science and Technology through projects RCII-2018-24 (CeCaS Center) and RCII-2019-007 (RICH Center), as well as projects 2018-LC-01 and 2019-URL-IR1rQ-011 from Obra Social “La Caixa” .This work focuses on the design and development of fluorinated ionic liquids (FILs) as alternatives to perfluorocarbons (PFCs), widely used in industrial applications. A combined theoretical-experimental approach has been used to characterize ionic liquids (ILs), considering their thermodynamic behaviour in the presence of atmospheric gases (oxygen (O2), nitrogen (N2) and carbon dioxide (CO2)). The selected ILs are based on perfluorobutanesulfonate ([C4F9SO3]−), perfluoropentanoate ([C4F9CO2]−), trifluoromethanesulfonate ([CF3SO3]−) and trifluoroacetate ([CF3CO2]−) anions, combined with imidazolium ([CnC1Im]+, n = 2 and 4) and pyridinium ([C2C1py]+) cations. The soft-SAFT (Statistical Associating Fluid Theory) molecular-based equation of state has been used to determine the solubility behaviour of atmospheric gases in the ILs. Models for three FILs not yet parametrized, [C2C1py][C4F9SO3], [C2C1Im][C4F9CO2] and [C2C1py][C4F9CO2], have been built from transferable molecular models. The solubility of O2, N2 and CO2 in the ILs has been determined, in excellent agreement with experimental data, indicating the robustness of the soft-SAFT approach. The highest solubilities have been obtained for the FILs based on the perfluorobutanesulfonate anion ([C4F9SO3]−) combined with 1-ethyl-3-methylpyridinium cation ([C2C1py]+) and 1-butyl-3-methylimidazolium cation ([C4C1Im]+). This approach grants to evolve highly predictive IL models inherently, regarding the process of parametrization from the molecular structure, which allows to describe the behaviour of these complex systems in a faster and more robust way.LAQV@REQUIMTEDQ - Departamento de QuímicaRUNFerreira, Margarida L.Llovell, FèlixVega, Lourdes F.Pereiro, Ana B.Araújo, João M. M.2022-03-31T00:31:39Z2019-11-152019-11-15T00:00:00Zinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/octet-streamhttp://hdl.handle.net/10362/114133eng0167-7322PURE: 14693530https://doi.org/10.1016/j.molliq.2019.111645info:eu-repo/semantics/openAccessreponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãoinstacron:RCAAP2024-03-11T04:56:50Zoai:run.unl.pt:10362/114133Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-20T03:42:26.994965Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãofalse
dc.title.none.fl_str_mv Systematic study of the influence of the molecular structure of fluorinated ionic liquids on the solubilization of atmospheric gases using a soft-SAFT based approach
title Systematic study of the influence of the molecular structure of fluorinated ionic liquids on the solubilization of atmospheric gases using a soft-SAFT based approach
spellingShingle Systematic study of the influence of the molecular structure of fluorinated ionic liquids on the solubilization of atmospheric gases using a soft-SAFT based approach
Ferreira, Margarida L.
Atmospheric gases
Fluorinated ionic liquids
Soft-SAFT
Solubility
Electronic, Optical and Magnetic Materials
Atomic and Molecular Physics, and Optics
Condensed Matter Physics
Spectroscopy
Physical and Theoretical Chemistry
Materials Chemistry
title_short Systematic study of the influence of the molecular structure of fluorinated ionic liquids on the solubilization of atmospheric gases using a soft-SAFT based approach
title_full Systematic study of the influence of the molecular structure of fluorinated ionic liquids on the solubilization of atmospheric gases using a soft-SAFT based approach
title_fullStr Systematic study of the influence of the molecular structure of fluorinated ionic liquids on the solubilization of atmospheric gases using a soft-SAFT based approach
title_full_unstemmed Systematic study of the influence of the molecular structure of fluorinated ionic liquids on the solubilization of atmospheric gases using a soft-SAFT based approach
title_sort Systematic study of the influence of the molecular structure of fluorinated ionic liquids on the solubilization of atmospheric gases using a soft-SAFT based approach
author Ferreira, Margarida L.
author_facet Ferreira, Margarida L.
Llovell, Fèlix
Vega, Lourdes F.
Pereiro, Ana B.
Araújo, João M. M.
author_role author
author2 Llovell, Fèlix
Vega, Lourdes F.
Pereiro, Ana B.
Araújo, João M. M.
author2_role author
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.
Llovell, Fèlix
Vega, Lourdes F.
Pereiro, Ana B.
Araújo, João M. M.
dc.subject.por.fl_str_mv Atmospheric gases
Fluorinated ionic liquids
Soft-SAFT
Solubility
Electronic, Optical and Magnetic Materials
Atomic and Molecular Physics, and Optics
Condensed Matter Physics
Spectroscopy
Physical and Theoretical Chemistry
Materials Chemistry
topic Atmospheric gases
Fluorinated ionic liquids
Soft-SAFT
Solubility
Electronic, Optical and Magnetic Materials
Atomic and Molecular Physics, and Optics
Condensed Matter Physics
Spectroscopy
Physical and Theoretical Chemistry
Materials Chemistry
description FCT/ MCTES (Portugal) through grant SFRH/BD/130965/2017 (M. L. Ferreira) and Investigador FCT 2014 ( IF/00190/2014 to A. B. Pereiro and IF/00210/2014 to J. M. M. Araújo), and projects PTDC/EQU-EQU/29737/2017, PTDC/QEQ-FTT/3289/2014 and IF/00210/2014/CP1244/CT0003. This work was also supported by the Associate Laboratory for Green Chemistry – LAQV, which is financed by national funds from FCT / MCTES ( UID/QUI/50006/2019 ). Additional financial support has been provided by Khalifa University of Science and Technology through projects RCII-2018-24 (CeCaS Center) and RCII-2019-007 (RICH Center), as well as projects 2018-LC-01 and 2019-URL-IR1rQ-011 from Obra Social “La Caixa” .
publishDate 2019
dc.date.none.fl_str_mv 2019-11-15
2019-11-15T00:00:00Z
2022-03-31T00:31:39Z
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 http://hdl.handle.net/10362/114133
url http://hdl.handle.net/10362/114133
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 0167-7322
PURE: 14693530
https://doi.org/10.1016/j.molliq.2019.111645
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/octet-stream
dc.source.none.fl_str_mv reponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
instacron:RCAAP
instname_str Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
instacron_str RCAAP
institution RCAAP
reponame_str Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
collection Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
repository.name.fl_str_mv Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
repository.mail.fl_str_mv
_version_ 1799138035681460224

Registros relacionados