Water diffusion in rough carbon nanotubes

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/10183/218373
Resumo: We use molecular dynamics simulations to study the diffusion of water inside deformed carbon nanotubes with different degrees of deformation at 300 K. We found that the number of hydrogen bonds that water forms depends on nanotube topology, leading to enhancement or suppression of water diffusion. The simulation results reveal that more realistic nanotubes should be considered to understand the confined water diffusion behavior, at least for the narrowest nanotubes, when the interaction between water molecules and carbon atoms is relevant.
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spelling Mendonça, Bruno Henrique da Silva eTernes, PatríciaTorres, Evy Augusto SalcedoOliveira, Alan Barros deBarbosa, Marcia Cristina Bernardes2021-03-04T04:15:43Z20200021-9606http://hdl.handle.net/10183/218373001122101We use molecular dynamics simulations to study the diffusion of water inside deformed carbon nanotubes with different degrees of deformation at 300 K. We found that the number of hydrogen bonds that water forms depends on nanotube topology, leading to enhancement or suppression of water diffusion. The simulation results reveal that more realistic nanotubes should be considered to understand the confined water diffusion behavior, at least for the narrowest nanotubes, when the interaction between water molecules and carbon atoms is relevant.application/pdfengThe journal of chemical physics. New York. Vol. 152, no. 2 (Jan. 2020), 024708, 7 p.Nanotubos de carbonoÁguaDinâmica molecularWater diffusion in rough carbon nanotubesEstrangeiroinfo: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:UFRGSTEXT001122101.pdf.txt001122101.pdf.txtExtracted Texttext/plain26732http://www.lume.ufrgs.br/bitstream/10183/218373/2/001122101.pdf.txt9587eb6f22e341ad5a7bfb139b86a3c0MD52ORIGINAL001122101.pdfTexto completo (inglês)application/pdf2765603http://www.lume.ufrgs.br/bitstream/10183/218373/1/001122101.pdf943086f6ea7c7eb91ac91026aed46478MD5110183/2183732024-02-07 05:59:29.925788oai:www.lume.ufrgs.br:10183/218373Repositório de PublicaçõesPUBhttps://lume.ufrgs.br/oai/requestopendoar:2024-02-07T07:59:29Repositório Institucional da UFRGS - Universidade Federal do Rio Grande do Sul (UFRGS)false
dc.title.pt_BR.fl_str_mv Water diffusion in rough carbon nanotubes
title Water diffusion in rough carbon nanotubes
spellingShingle Water diffusion in rough carbon nanotubes
Mendonça, Bruno Henrique da Silva e
Nanotubos de carbono
Água
Dinâmica molecular
title_short Water diffusion in rough carbon nanotubes
title_full Water diffusion in rough carbon nanotubes
title_fullStr Water diffusion in rough carbon nanotubes
title_full_unstemmed Water diffusion in rough carbon nanotubes
title_sort Water diffusion in rough carbon nanotubes
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 We use molecular dynamics simulations to study the diffusion of water inside deformed carbon nanotubes with different degrees of deformation at 300 K. We found that the number of hydrogen bonds that water forms depends on nanotube topology, leading to enhancement or suppression of water diffusion. The simulation results reveal that more realistic nanotubes should be considered to understand the confined water diffusion behavior, at least for the narrowest nanotubes, when the interaction between water molecules and carbon atoms is relevant.
publishDate 2020
dc.date.issued.fl_str_mv 2020
dc.date.accessioned.fl_str_mv 2021-03-04T04:15:43Z
dc.type.driver.fl_str_mv Estrangeiro
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dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
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dc.identifier.uri.fl_str_mv http://hdl.handle.net/10183/218373
dc.identifier.issn.pt_BR.fl_str_mv 0021-9606
dc.identifier.nrb.pt_BR.fl_str_mv 001122101
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001122101
url http://hdl.handle.net/10183/218373
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. 152, no. 2 (Jan. 2020), 024708, 7 p.
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reponame_str Repositório Institucional da UFRGS
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