Alkane coiling in perfluoroalkane solutions: a new primitive solvophobic effect

Detalhes bibliográficos
Autor(a) principal: Morgado, Pedro
Data de Publicação: 2017
Outros Autores: Garcia, Ana, Martins, Luis F. G., Illiarco, Laura M., Filipe, Eduardo J. 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/10400.1/11877
Resumo: In this work, we demonstrate that n-alkanes coil when mixed with perfluoroalkanes, changing their conformational equilibria to more globular states, with a higher number of gauche conformations. The new coiling effect is here observed in fluids governed exclusively by dispersion interactions, contrary to other examples in which hydrogen bonding and polarity play important roles. FTIR spectra of liquid mixtures of n-hexane and perfluorohexane unambiguously reveal that the population of n-hexane molecules in all-trans conformation reduces from 32% in the pure n-alkane to practically zero. The spectra of peffluorohexane remain unchanged, suggesting nanosegregatiori of the hydrogenated and fluorinated chains. Molecular dynamics simulatiOns support this analysis. The new solvophobic effect is prone to have a major impact on the structure, organization, and therefore thermodynamic properties and phase equilibria of, fluids involving mixed hydrogenated and fluorinated chains.
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spelling Alkane coiling in perfluoroalkane solutions: a new primitive solvophobic effectLiquid phase behaviorBinary mixturesN-AlkanesSemifluorinated alkanesVibrational spectraTernary mixturesOxygen deliveryVolume changesHexaneFluorocarbonIn this work, we demonstrate that n-alkanes coil when mixed with perfluoroalkanes, changing their conformational equilibria to more globular states, with a higher number of gauche conformations. The new coiling effect is here observed in fluids governed exclusively by dispersion interactions, contrary to other examples in which hydrogen bonding and polarity play important roles. FTIR spectra of liquid mixtures of n-hexane and perfluorohexane unambiguously reveal that the population of n-hexane molecules in all-trans conformation reduces from 32% in the pure n-alkane to practically zero. The spectra of peffluorohexane remain unchanged, suggesting nanosegregatiori of the hydrogenated and fluorinated chains. Molecular dynamics simulatiOns support this analysis. The new solvophobic effect is prone to have a major impact on the structure, organization, and therefore thermodynamic properties and phase equilibria of, fluids involving mixed hydrogenated and fluorinated chains.Fundacao para a Ciencia e Tecnologia [UID/NAN/50024/2013, UID/QUI/0100/2013, SFRH/BPD/81748/2011]American Chemical SocietySapientiaMorgado, PedroGarcia, AnaMartins, Luis F. G.Illiarco, Laura M.Filipe, Eduardo J. M.2018-12-07T14:58:08Z2017-102017-10-01T00:00:00Zinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfhttp://hdl.handle.net/10400.1/11877eng0743-746310.1021/acs.langmuir.7b02516info: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:RCAAP2023-07-24T10:23:46Zoai:sapientia.ualg.pt:10400.1/11877Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T20:03:19.167123Repositório 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 Alkane coiling in perfluoroalkane solutions: a new primitive solvophobic effect
title Alkane coiling in perfluoroalkane solutions: a new primitive solvophobic effect
spellingShingle Alkane coiling in perfluoroalkane solutions: a new primitive solvophobic effect
Morgado, Pedro
Liquid phase behavior
Binary mixtures
N-Alkanes
Semifluorinated alkanes
Vibrational spectra
Ternary mixtures
Oxygen delivery
Volume changes
Hexane
Fluorocarbon
title_short Alkane coiling in perfluoroalkane solutions: a new primitive solvophobic effect
title_full Alkane coiling in perfluoroalkane solutions: a new primitive solvophobic effect
title_fullStr Alkane coiling in perfluoroalkane solutions: a new primitive solvophobic effect
title_full_unstemmed Alkane coiling in perfluoroalkane solutions: a new primitive solvophobic effect
title_sort Alkane coiling in perfluoroalkane solutions: a new primitive solvophobic effect
author Morgado, Pedro
author_facet Morgado, Pedro
Garcia, Ana
Martins, Luis F. G.
Illiarco, Laura M.
Filipe, Eduardo J. M.
author_role author
author2 Garcia, Ana
Martins, Luis F. G.
Illiarco, Laura M.
Filipe, Eduardo J. M.
author2_role author
author
author
author
dc.contributor.none.fl_str_mv Sapientia
dc.contributor.author.fl_str_mv Morgado, Pedro
Garcia, Ana
Martins, Luis F. G.
Illiarco, Laura M.
Filipe, Eduardo J. M.
dc.subject.por.fl_str_mv Liquid phase behavior
Binary mixtures
N-Alkanes
Semifluorinated alkanes
Vibrational spectra
Ternary mixtures
Oxygen delivery
Volume changes
Hexane
Fluorocarbon
topic Liquid phase behavior
Binary mixtures
N-Alkanes
Semifluorinated alkanes
Vibrational spectra
Ternary mixtures
Oxygen delivery
Volume changes
Hexane
Fluorocarbon
description In this work, we demonstrate that n-alkanes coil when mixed with perfluoroalkanes, changing their conformational equilibria to more globular states, with a higher number of gauche conformations. The new coiling effect is here observed in fluids governed exclusively by dispersion interactions, contrary to other examples in which hydrogen bonding and polarity play important roles. FTIR spectra of liquid mixtures of n-hexane and perfluorohexane unambiguously reveal that the population of n-hexane molecules in all-trans conformation reduces from 32% in the pure n-alkane to practically zero. The spectra of peffluorohexane remain unchanged, suggesting nanosegregatiori of the hydrogenated and fluorinated chains. Molecular dynamics simulatiOns support this analysis. The new solvophobic effect is prone to have a major impact on the structure, organization, and therefore thermodynamic properties and phase equilibria of, fluids involving mixed hydrogenated and fluorinated chains.
publishDate 2017
dc.date.none.fl_str_mv 2017-10
2017-10-01T00:00:00Z
2018-12-07T14:58:08Z
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/10400.1/11877
url http://hdl.handle.net/10400.1/11877
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 0743-7463
10.1021/acs.langmuir.7b02516
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
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
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