Water diffusion in carbon nanotubes : Interplay between confinement, surface deformation, and temperature

Detalhes bibliográficos
Autor(a) principal: Mendonça, Bruno Henrique da Silva e
Data de Publicação: 2020
Outros Autores: Ternes, Patrícia, Torres, Evy Augusto Salcedo, Oliveira, Alan Barros de, Barbosa, Marcia Cristina Bernardes
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Institucional da UFRGS
Texto Completo: http://hdl.handle.net/10183/240981
Resumo: In this article, we investigate, through molecular dynamics simulations, the diffusion behavior of the TIP4P/2005 water confined in pristine and deformed carbon nanotubes (armchair and zigzag). To analyze different diffusive mechanisms, the water temperature was varied as 210 ≤ T ≤ 380 K. The results of our simulations reveal that water presents a non-Arrhenius to Arrhenius diffusion crossover. The confinement shifts the diffusion transition to higher temperatures when compared with the bulk system. In addition, for narrower nanotubes, water diffuses in a single line, which leads to its mobility independent of the activation energy.
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spelling Mendonça, Bruno Henrique da Silva eTernes, PatríciaTorres, Evy Augusto SalcedoOliveira, Alan Barros deBarbosa, Marcia Cristina Bernardes2022-06-25T05:02:30Z20200021-9606http://hdl.handle.net/10183/240981001142994In this article, we investigate, through molecular dynamics simulations, the diffusion behavior of the TIP4P/2005 water confined in pristine and deformed carbon nanotubes (armchair and zigzag). To analyze different diffusive mechanisms, the water temperature was varied as 210 ≤ T ≤ 380 K. The results of our simulations reveal that water presents a non-Arrhenius to Arrhenius diffusion crossover. The confinement shifts the diffusion transition to higher temperatures when compared with the bulk system. In addition, for narrower nanotubes, water diffuses in a single line, which leads to its mobility independent of the activation energy.application/pdfengThe journal of chemical physics. New York. Vol. 153, no. 24 (Dec. 2020), 244504, 6 p.Nanotubos de carbonoÁguaDinâmica molecularWater diffusion in carbon nanotubes : Interplay between confinement, surface deformation, and temperatureEstrangeiroinfo:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/openAccessreponame:Repositório Institucional da UFRGSinstname:Universidade Federal do Rio Grande do Sul (UFRGS)instacron:UFRGSTEXT001142994.pdf.txt001142994.pdf.txtExtracted Texttext/plain29441http://www.lume.ufrgs.br/bitstream/10183/240981/2/001142994.pdf.txt9b1a85af1b605ff938381bf079389f69MD52ORIGINAL001142994.pdfTexto completo (inglês)application/pdf1928929http://www.lume.ufrgs.br/bitstream/10183/240981/1/001142994.pdfcb1ab56b8e586b842ceac6589fc8c742MD5110183/2409812024-02-07 05:59:22.245314oai:www.lume.ufrgs.br:10183/240981Repositório de PublicaçõesPUBhttps://lume.ufrgs.br/oai/requestopendoar:2024-02-07T07:59:22Repositório Institucional da UFRGS - Universidade Federal do Rio Grande do Sul (UFRGS)false
dc.title.pt_BR.fl_str_mv Water diffusion in carbon nanotubes : Interplay between confinement, surface deformation, and temperature
title Water diffusion in carbon nanotubes : Interplay between confinement, surface deformation, and temperature
spellingShingle Water diffusion in carbon nanotubes : Interplay between confinement, surface deformation, and temperature
Mendonça, Bruno Henrique da Silva e
Nanotubos de carbono
Água
Dinâmica molecular
title_short Water diffusion in carbon nanotubes : Interplay between confinement, surface deformation, and temperature
title_full Water diffusion in carbon nanotubes : Interplay between confinement, surface deformation, and temperature
title_fullStr Water diffusion in carbon nanotubes : Interplay between confinement, surface deformation, and temperature
title_full_unstemmed Water diffusion in carbon nanotubes : Interplay between confinement, surface deformation, and temperature
title_sort Water diffusion in carbon nanotubes : Interplay between confinement, surface deformation, and temperature
author Mendonça, Bruno Henrique da Silva e
author_facet Mendonça, Bruno Henrique da Silva e
Ternes, Patrícia
Torres, Evy Augusto Salcedo
Oliveira, Alan Barros de
Barbosa, Marcia Cristina Bernardes
author_role author
author2 Ternes, Patrícia
Torres, Evy Augusto Salcedo
Oliveira, Alan Barros de
Barbosa, Marcia Cristina Bernardes
author2_role author
author
author
author
dc.contributor.author.fl_str_mv Mendonça, Bruno Henrique da Silva e
Ternes, Patrícia
Torres, Evy Augusto Salcedo
Oliveira, Alan Barros de
Barbosa, Marcia Cristina Bernardes
dc.subject.por.fl_str_mv Nanotubos de carbono
Água
Dinâmica molecular
topic Nanotubos de carbono
Água
Dinâmica molecular
description In this article, we investigate, through molecular dynamics simulations, the diffusion behavior of the TIP4P/2005 water confined in pristine and deformed carbon nanotubes (armchair and zigzag). To analyze different diffusive mechanisms, the water temperature was varied as 210 ≤ T ≤ 380 K. The results of our simulations reveal that water presents a non-Arrhenius to Arrhenius diffusion crossover. The confinement shifts the diffusion transition to higher temperatures when compared with the bulk system. In addition, for narrower nanotubes, water diffuses in a single line, which leads to its mobility independent of the activation energy.
publishDate 2020
dc.date.issued.fl_str_mv 2020
dc.date.accessioned.fl_str_mv 2022-06-25T05:02:30Z
dc.type.driver.fl_str_mv Estrangeiro
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dc.identifier.uri.fl_str_mv http://hdl.handle.net/10183/240981
dc.identifier.issn.pt_BR.fl_str_mv 0021-9606
dc.identifier.nrb.pt_BR.fl_str_mv 001142994
identifier_str_mv 0021-9606
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url http://hdl.handle.net/10183/240981
dc.language.iso.fl_str_mv eng
language eng
dc.relation.ispartof.pt_BR.fl_str_mv The journal of chemical physics. New York. Vol. 153, no. 24 (Dec. 2020), 244504, 6 p.
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eu_rights_str_mv openAccess
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institution UFRGS
reponame_str Repositório Institucional da UFRGS
collection Repositório Institucional da UFRGS
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