Viscosity of Liquid Perfluoroalkanes and Perfluoroalkylalkane Surfactants

Detalhes bibliográficos
Autor(a) principal: Morgado, Pedro
Data de Publicação: 2011
Outros Autores: Laginhas, Carlos M. C., Lewis, J. Ben, McCabe, Clare, Martins, Luís F. G., Filipe, Eduardo J. M.
Tipo de documento: Artigo
Idioma: por
Título da fonte: Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
Texto Completo: http://hdl.handle.net/10174/3586
https://doi.org/10.1021/jp201364k
Resumo: As part of a systematic study of the thermophysical properties of two important classes of fluorinated organic compounds (perfluoroalkanes and perfluoroalkylalkanes), viscosity measurements of four n-perfluoroalkanes and five perfluoroalkylalkanes have been carried out at atmospheric pressure and over a wide range of temperatures (278–353 K). From the experimental results the contribution to the viscosity from the CF2 and CF3 groups as a function of temperature have been estimated. Similarly, the contributions for CH2 and CH3 groups in n-alkanes have been determined using literature data. For perfluoroalkylalkanes, the viscosity results were interpreted in terms of the contributions of the constituent CF2, CF3, CH2, and CH3 groups, the deviations from ideality on mixing hydrogenated and fluorinated chains, and the contribution due to the formation of the CF2–CH2 bond. A standard empirical group contribution method (Sastri–Rao method) has also been used to estimate the viscosities of the perfluoroalkylalkanes. Finally, to obtain molecular level insight into the behavior of these molecules, all-atom molecular dynamics simulations have been performed and used to calculate the densities and viscosities of the perfluoroalkylalkanes studied. Although both quantities are underestimated compared to the experimental data, with the viscosities showing the largest deviations, the trends observed in the experimental viscosities are captured.
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spelling Viscosity of Liquid Perfluoroalkanes and Perfluoroalkylalkane SurfactantsviscosityperfluoroalkylalkanesAs part of a systematic study of the thermophysical properties of two important classes of fluorinated organic compounds (perfluoroalkanes and perfluoroalkylalkanes), viscosity measurements of four n-perfluoroalkanes and five perfluoroalkylalkanes have been carried out at atmospheric pressure and over a wide range of temperatures (278–353 K). From the experimental results the contribution to the viscosity from the CF2 and CF3 groups as a function of temperature have been estimated. Similarly, the contributions for CH2 and CH3 groups in n-alkanes have been determined using literature data. For perfluoroalkylalkanes, the viscosity results were interpreted in terms of the contributions of the constituent CF2, CF3, CH2, and CH3 groups, the deviations from ideality on mixing hydrogenated and fluorinated chains, and the contribution due to the formation of the CF2–CH2 bond. A standard empirical group contribution method (Sastri–Rao method) has also been used to estimate the viscosities of the perfluoroalkylalkanes. Finally, to obtain molecular level insight into the behavior of these molecules, all-atom molecular dynamics simulations have been performed and used to calculate the densities and viscosities of the perfluoroalkylalkanes studied. Although both quantities are underestimated compared to the experimental data, with the viscosities showing the largest deviations, the trends observed in the experimental viscosities are captured.American Chemical Society2012-01-16T11:31:38Z2012-01-162011-07-28T00:00:00Zinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articlehttp://hdl.handle.net/10174/3586http://hdl.handle.net/10174/3586https://doi.org/10.1021/jp201364kporPedro Morgado, Carlos M. C. Laginhas, J. Ben Lewis, Clare McCabe, Luís F. G. Martins, and Eduardo J. M. Filipe, J. Phys. Chem. B, 2011, 115 (29), 9130–91399130–9139115Journal of Physical Chemistry Bpm.elessar@gmail.comcarloslaginhas@gmail.comndc.mccabe@vanderbilt.edulfgm@uevora.ptefilipe@ist.utl.pt291Morgado, PedroLaginhas, Carlos M. C.Lewis, J. BenMcCabe, ClareMartins, Luís F. G.Filipe, Eduardo J. M.info: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:RCAAP2024-01-03T18:40:51Zoai:dspace.uevora.pt:10174/3586Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-20T00:59:01.145210Repositório 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 Viscosity of Liquid Perfluoroalkanes and Perfluoroalkylalkane Surfactants
title Viscosity of Liquid Perfluoroalkanes and Perfluoroalkylalkane Surfactants
spellingShingle Viscosity of Liquid Perfluoroalkanes and Perfluoroalkylalkane Surfactants
Morgado, Pedro
viscosity
perfluoroalkylalkanes
title_short Viscosity of Liquid Perfluoroalkanes and Perfluoroalkylalkane Surfactants
title_full Viscosity of Liquid Perfluoroalkanes and Perfluoroalkylalkane Surfactants
title_fullStr Viscosity of Liquid Perfluoroalkanes and Perfluoroalkylalkane Surfactants
title_full_unstemmed Viscosity of Liquid Perfluoroalkanes and Perfluoroalkylalkane Surfactants
title_sort Viscosity of Liquid Perfluoroalkanes and Perfluoroalkylalkane Surfactants
author Morgado, Pedro
author_facet Morgado, Pedro
Laginhas, Carlos M. C.
Lewis, J. Ben
McCabe, Clare
Martins, Luís F. G.
Filipe, Eduardo J. M.
author_role author
author2 Laginhas, Carlos M. C.
Lewis, J. Ben
McCabe, Clare
Martins, Luís F. G.
Filipe, Eduardo J. M.
author2_role author
author
author
author
author
dc.contributor.author.fl_str_mv Morgado, Pedro
Laginhas, Carlos M. C.
Lewis, J. Ben
McCabe, Clare
Martins, Luís F. G.
Filipe, Eduardo J. M.
dc.subject.por.fl_str_mv viscosity
perfluoroalkylalkanes
topic viscosity
perfluoroalkylalkanes
description As part of a systematic study of the thermophysical properties of two important classes of fluorinated organic compounds (perfluoroalkanes and perfluoroalkylalkanes), viscosity measurements of four n-perfluoroalkanes and five perfluoroalkylalkanes have been carried out at atmospheric pressure and over a wide range of temperatures (278–353 K). From the experimental results the contribution to the viscosity from the CF2 and CF3 groups as a function of temperature have been estimated. Similarly, the contributions for CH2 and CH3 groups in n-alkanes have been determined using literature data. For perfluoroalkylalkanes, the viscosity results were interpreted in terms of the contributions of the constituent CF2, CF3, CH2, and CH3 groups, the deviations from ideality on mixing hydrogenated and fluorinated chains, and the contribution due to the formation of the CF2–CH2 bond. A standard empirical group contribution method (Sastri–Rao method) has also been used to estimate the viscosities of the perfluoroalkylalkanes. Finally, to obtain molecular level insight into the behavior of these molecules, all-atom molecular dynamics simulations have been performed and used to calculate the densities and viscosities of the perfluoroalkylalkanes studied. Although both quantities are underestimated compared to the experimental data, with the viscosities showing the largest deviations, the trends observed in the experimental viscosities are captured.
publishDate 2011
dc.date.none.fl_str_mv 2011-07-28T00:00:00Z
2012-01-16T11:31:38Z
2012-01-16
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/10174/3586
http://hdl.handle.net/10174/3586
https://doi.org/10.1021/jp201364k
url http://hdl.handle.net/10174/3586
https://doi.org/10.1021/jp201364k
dc.language.iso.fl_str_mv por
language por
dc.relation.none.fl_str_mv Pedro Morgado, Carlos M. C. Laginhas, J. Ben Lewis, Clare McCabe, Luís F. G. Martins, and Eduardo J. M. Filipe, J. Phys. Chem. B, 2011, 115 (29), 9130–9139
9130–9139
115
Journal of Physical Chemistry B
pm.elessar@gmail.com
carloslaginhas@gmail.com
nd
c.mccabe@vanderbilt.edu
lfgm@uevora.pt
efilipe@ist.utl.pt
291
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv American Chemical Society
publisher.none.fl_str_mv American Chemical Society
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
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