Diffusion enhancement in core-softened fluid confined in nanotubes.

Detalhes bibliográficos
Autor(a) principal: Bordin, José Rafael
Data de Publicação: 2012
Outros Autores: Oliveira, Alan Barros de, Diehl, Alexandre, Barbosa, Márcia Cristina Bernardes
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Institucional da UFOP
Texto Completo: http://www.repositorio.ufop.br/handle/123456789/1463
Resumo: We study the effect of confinement in the dynamical behavior of a core-softened fluid. The fluid is modeled as a two length scales potential. This potential in the bulk reproduces the anomalous behavior observed in the density and in the diffusion of liquid water. A series of NpT molecular dynamics simulations for this two length scales fluid confined in a nanotube were performed. We obtain that the diffusion coefficient increases with the increase of the nanotube radius for wide channels as expected for normal fluids. However, for narrow channels, the confinement shows an enhancement in the diffusion coefficient when the nanotube radius decreases. This behavior, observed for water, is explained in the framework of the two length scales potential.
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spelling Diffusion enhancement in core-softened fluid confined in nanotubes.We study the effect of confinement in the dynamical behavior of a core-softened fluid. The fluid is modeled as a two length scales potential. This potential in the bulk reproduces the anomalous behavior observed in the density and in the diffusion of liquid water. A series of NpT molecular dynamics simulations for this two length scales fluid confined in a nanotube were performed. We obtain that the diffusion coefficient increases with the increase of the nanotube radius for wide channels as expected for normal fluids. However, for narrow channels, the confinement shows an enhancement in the diffusion coefficient when the nanotube radius decreases. This behavior, observed for water, is explained in the framework of the two length scales potential.2012-09-28T13:44:24Z2012-09-28T13:44:24Z2012info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfBORDIN, J. R. et al. Diffusion enhancement in core-softened fluid confined in nanotubes. The Journal of Chemical Physics, v. 137, n. 8, p. 084504, 2012. Disponível em: <https://aip.scitation.org/doi/full/10.1063/1.4746748?ei=MRs1U5RCgYqFB4nAgJAE&usg=AFQjCNFAQsVdBIlW18Fvrvv9BpciBf1wQQ&showFTTab=true&sa=U&containerItemId=content%2Faip%2Fjournal%2Fjcp&ved=0CDYQFjAF>. Acesso em: 28 set. 2012.10897690http://www.repositorio.ufop.br/handle/123456789/1463O periódico The Journal of Chemical Physics concede permissão para depósito do artigo no Repositório Institucional da UFOP. Número da licença: 3343140133177.info:eu-repo/semantics/openAccessBordin, José RafaelOliveira, Alan Barros deDiehl, AlexandreBarbosa, Márcia Cristina Bernardesengreponame:Repositório Institucional da UFOPinstname:Universidade Federal de Ouro Preto (UFOP)instacron:UFOP2019-03-11T14:25:57Zoai:repositorio.ufop.br:123456789/1463Repositório InstitucionalPUBhttp://www.repositorio.ufop.br/oai/requestrepositorio@ufop.edu.bropendoar:32332019-03-11T14:25:57Repositório Institucional da UFOP - Universidade Federal de Ouro Preto (UFOP)false
dc.title.none.fl_str_mv Diffusion enhancement in core-softened fluid confined in nanotubes.
title Diffusion enhancement in core-softened fluid confined in nanotubes.
spellingShingle Diffusion enhancement in core-softened fluid confined in nanotubes.
Bordin, José Rafael
title_short Diffusion enhancement in core-softened fluid confined in nanotubes.
title_full Diffusion enhancement in core-softened fluid confined in nanotubes.
title_fullStr Diffusion enhancement in core-softened fluid confined in nanotubes.
title_full_unstemmed Diffusion enhancement in core-softened fluid confined in nanotubes.
title_sort Diffusion enhancement in core-softened fluid confined in nanotubes.
author Bordin, José Rafael
author_facet Bordin, José Rafael
Oliveira, Alan Barros de
Diehl, Alexandre
Barbosa, Márcia Cristina Bernardes
author_role author
author2 Oliveira, Alan Barros de
Diehl, Alexandre
Barbosa, Márcia Cristina Bernardes
author2_role author
author
author
dc.contributor.author.fl_str_mv Bordin, José Rafael
Oliveira, Alan Barros de
Diehl, Alexandre
Barbosa, Márcia Cristina Bernardes
description We study the effect of confinement in the dynamical behavior of a core-softened fluid. The fluid is modeled as a two length scales potential. This potential in the bulk reproduces the anomalous behavior observed in the density and in the diffusion of liquid water. A series of NpT molecular dynamics simulations for this two length scales fluid confined in a nanotube were performed. We obtain that the diffusion coefficient increases with the increase of the nanotube radius for wide channels as expected for normal fluids. However, for narrow channels, the confinement shows an enhancement in the diffusion coefficient when the nanotube radius decreases. This behavior, observed for water, is explained in the framework of the two length scales potential.
publishDate 2012
dc.date.none.fl_str_mv 2012-09-28T13:44:24Z
2012-09-28T13:44:24Z
2012
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 BORDIN, J. R. et al. Diffusion enhancement in core-softened fluid confined in nanotubes. The Journal of Chemical Physics, v. 137, n. 8, p. 084504, 2012. Disponível em: <https://aip.scitation.org/doi/full/10.1063/1.4746748?ei=MRs1U5RCgYqFB4nAgJAE&usg=AFQjCNFAQsVdBIlW18Fvrvv9BpciBf1wQQ&showFTTab=true&sa=U&containerItemId=content%2Faip%2Fjournal%2Fjcp&ved=0CDYQFjAF>. Acesso em: 28 set. 2012.
10897690
http://www.repositorio.ufop.br/handle/123456789/1463
identifier_str_mv BORDIN, J. R. et al. Diffusion enhancement in core-softened fluid confined in nanotubes. The Journal of Chemical Physics, v. 137, n. 8, p. 084504, 2012. Disponível em: <https://aip.scitation.org/doi/full/10.1063/1.4746748?ei=MRs1U5RCgYqFB4nAgJAE&usg=AFQjCNFAQsVdBIlW18Fvrvv9BpciBf1wQQ&showFTTab=true&sa=U&containerItemId=content%2Faip%2Fjournal%2Fjcp&ved=0CDYQFjAF>. Acesso em: 28 set. 2012.
10897690
url http://www.repositorio.ufop.br/handle/123456789/1463
dc.language.iso.fl_str_mv eng
language eng
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.source.none.fl_str_mv reponame:Repositório Institucional da UFOP
instname:Universidade Federal de Ouro Preto (UFOP)
instacron:UFOP
instname_str Universidade Federal de Ouro Preto (UFOP)
instacron_str UFOP
institution UFOP
reponame_str Repositório Institucional da UFOP
collection Repositório Institucional da UFOP
repository.name.fl_str_mv Repositório Institucional da UFOP - Universidade Federal de Ouro Preto (UFOP)
repository.mail.fl_str_mv repositorio@ufop.edu.br
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