Diffusion Coefficients of Fluorinated Surfactants in Water:
Autor(a) principal: | |
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Data de Publicação: | 2014 |
Outros Autores: | , , , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
Texto Completo: | http://hdl.handle.net/10174/13618 https://doi.org/10.1021/je500211w |
Resumo: | Intradiffusion coefficients of 2,2,2-trifluoroethanol in water have been measured by the pulsed field gradient (PFG)-NMR spin−echo technique as a function of temperature and composition on the dilute alcohol region. The measurements extend the range of compositions already studied in the literature and, for the first time, include the study of the temperature dependence. At the same time, intradiffusion coefficients of 2,2,2-trifluoroethanol, 2,2,3,3,3-pentafluoropropan-1-ol, and 2,2,3,3,4,4,4-heptafluorobutan-1-ol in water were obtained by computer simulation (molecular dynamics) as a function of composition and temperature. The intradiffusion coefficients of 2,2,2-trifluoroethanol in water obtained by simulation agree with the experimental results, while those of 2,2,3,3,3- pentafluoropropan-1-ol and 2,2,3,3,4,4,4-heptafluorobutan-1-ol are the first estimation of this property for those systems. The molecular dynamics simulations were also used to calculate the intradiffusion coefficients of perfluorooctanesulfonic acid and perfluorooctanoic acid in water at infinite dilution as a function of temperature, which are very difficult to obtain experimentally because of the very low solubility of these substances. From the dependence of the intradiffusion coefficients on temperature, diffusion activation energies were estimated for all the solutes in water. |
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Diffusion Coefficients of Fluorinated Surfactants in Water:Intradiffusion coefficients of 2,2,2-trifluoroethanol in water have been measured by the pulsed field gradient (PFG)-NMR spin−echo technique as a function of temperature and composition on the dilute alcohol region. The measurements extend the range of compositions already studied in the literature and, for the first time, include the study of the temperature dependence. At the same time, intradiffusion coefficients of 2,2,2-trifluoroethanol, 2,2,3,3,3-pentafluoropropan-1-ol, and 2,2,3,3,4,4,4-heptafluorobutan-1-ol in water were obtained by computer simulation (molecular dynamics) as a function of composition and temperature. The intradiffusion coefficients of 2,2,2-trifluoroethanol in water obtained by simulation agree with the experimental results, while those of 2,2,3,3,3- pentafluoropropan-1-ol and 2,2,3,3,4,4,4-heptafluorobutan-1-ol are the first estimation of this property for those systems. The molecular dynamics simulations were also used to calculate the intradiffusion coefficients of perfluorooctanesulfonic acid and perfluorooctanoic acid in water at infinite dilution as a function of temperature, which are very difficult to obtain experimentally because of the very low solubility of these substances. From the dependence of the intradiffusion coefficients on temperature, diffusion activation energies were estimated for all the solutes in water.American Chemical Society2015-03-26T10:39:57Z2015-03-262014-08-01T00:00:00Zinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articlehttp://hdl.handle.net/10174/13618http://hdl.handle.net/10174/13618https://doi.org/10.1021/je500211wengPereira, L. A. M.; Martins, L. F. G.; Ascenso, J. R.; Morgado, P.; Ramalho, J. P. P.; Filipe, E. J. M. Diffusion Coefficients of Fluorinated Surfactants in Water: Experimental Results and Prediction by Computer Simulation. J. Chem. Eng. Data 2014, 59, 3151−3159luisp2005@gmail.comlfgm@uevora.ptjose.ascenso@ist.utl.ptpm.elessar@gmail.comjpcar@uevora.ptefilipe@tecnico.ulisboa.pt434Pereira, Luís A. M.Martins, Luís F. G.Ascenso, José R.Morgado, PedroRamalho, João P. P.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:RCAAP2024-01-03T18:59:19Zoai:dspace.uevora.pt:10174/13618Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-20T01:07:04.188458Repositório 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 |
Diffusion Coefficients of Fluorinated Surfactants in Water: |
title |
Diffusion Coefficients of Fluorinated Surfactants in Water: |
spellingShingle |
Diffusion Coefficients of Fluorinated Surfactants in Water: Pereira, Luís A. M. |
title_short |
Diffusion Coefficients of Fluorinated Surfactants in Water: |
title_full |
Diffusion Coefficients of Fluorinated Surfactants in Water: |
title_fullStr |
Diffusion Coefficients of Fluorinated Surfactants in Water: |
title_full_unstemmed |
Diffusion Coefficients of Fluorinated Surfactants in Water: |
title_sort |
Diffusion Coefficients of Fluorinated Surfactants in Water: |
author |
Pereira, Luís A. M. |
author_facet |
Pereira, Luís A. M. Martins, Luís F. G. Ascenso, José R. Morgado, Pedro Ramalho, João P. P. Filipe, Eduardo J. M. |
author_role |
author |
author2 |
Martins, Luís F. G. Ascenso, José R. Morgado, Pedro Ramalho, João P. P. Filipe, Eduardo J. M. |
author2_role |
author author author author author |
dc.contributor.author.fl_str_mv |
Pereira, Luís A. M. Martins, Luís F. G. Ascenso, José R. Morgado, Pedro Ramalho, João P. P. Filipe, Eduardo J. M. |
description |
Intradiffusion coefficients of 2,2,2-trifluoroethanol in water have been measured by the pulsed field gradient (PFG)-NMR spin−echo technique as a function of temperature and composition on the dilute alcohol region. The measurements extend the range of compositions already studied in the literature and, for the first time, include the study of the temperature dependence. At the same time, intradiffusion coefficients of 2,2,2-trifluoroethanol, 2,2,3,3,3-pentafluoropropan-1-ol, and 2,2,3,3,4,4,4-heptafluorobutan-1-ol in water were obtained by computer simulation (molecular dynamics) as a function of composition and temperature. The intradiffusion coefficients of 2,2,2-trifluoroethanol in water obtained by simulation agree with the experimental results, while those of 2,2,3,3,3- pentafluoropropan-1-ol and 2,2,3,3,4,4,4-heptafluorobutan-1-ol are the first estimation of this property for those systems. The molecular dynamics simulations were also used to calculate the intradiffusion coefficients of perfluorooctanesulfonic acid and perfluorooctanoic acid in water at infinite dilution as a function of temperature, which are very difficult to obtain experimentally because of the very low solubility of these substances. From the dependence of the intradiffusion coefficients on temperature, diffusion activation energies were estimated for all the solutes in water. |
publishDate |
2014 |
dc.date.none.fl_str_mv |
2014-08-01T00:00:00Z 2015-03-26T10:39:57Z 2015-03-26 |
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/10174/13618 http://hdl.handle.net/10174/13618 https://doi.org/10.1021/je500211w |
url |
http://hdl.handle.net/10174/13618 https://doi.org/10.1021/je500211w |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
Pereira, L. A. M.; Martins, L. F. G.; Ascenso, J. R.; Morgado, P.; Ramalho, J. P. P.; Filipe, E. J. M. Diffusion Coefficients of Fluorinated Surfactants in Water: Experimental Results and Prediction by Computer Simulation. J. Chem. Eng. Data 2014, 59, 3151−3159 luisp2005@gmail.com lfgm@uevora.pt jose.ascenso@ist.utl.pt pm.elessar@gmail.com jpcar@uevora.pt efilipe@tecnico.ulisboa.pt 434 |
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 |
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Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
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RCAAP |
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RCAAP |
reponame_str |
Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
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Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
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Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
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