Anomalies in a waterlike model confined between plates

Detalhes bibliográficos
Autor(a) principal: Krott, Leandro Batirolla
Data de Publicação: 2013
Outros Autores: Barbosa, Marcia Cristina Bernardes
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Institucional da UFRGS
Texto Completo: http://hdl.handle.net/10183/205132
Resumo: Using molecular dynamic simulations we study a waterlike model confined between two fixed hydrophobic plates. The system is tested for density, diffusion, and structural anomalous behavior and compared with the bulk results. Within the range of confining distances we had explored and observed that in the pressure-temperature phase diagram the temperature of maximum density (TMD line) and the temperature of maximum and minimum diffusion occur at lower temperatures when compared with the bulk values. For distances between the two layers below a certain threshold, d <= dc, only two layers of particles are formed, for d >= dc three or more layers are formed. In the case of three layers the central layer stays liquid while the contact layers crystallize. This result is in agreement with simulations for atomistic models.
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spelling Krott, Leandro BatirollaBarbosa, Marcia Cristina Bernardes2020-01-30T04:10:05Z20130021-9606http://hdl.handle.net/10183/205132000900443Using molecular dynamic simulations we study a waterlike model confined between two fixed hydrophobic plates. The system is tested for density, diffusion, and structural anomalous behavior and compared with the bulk results. Within the range of confining distances we had explored and observed that in the pressure-temperature phase diagram the temperature of maximum density (TMD line) and the temperature of maximum and minimum diffusion occur at lower temperatures when compared with the bulk values. For distances between the two layers below a certain threshold, d <= dc, only two layers of particles are formed, for d >= dc three or more layers are formed. In the case of three layers the central layer stays liquid while the contact layers crystallize. This result is in agreement with simulations for atomistic models.application/pdfengThe journal of chemical physics. New York. Vol. 138, no. 8 (Feb. 2013), 084505, 12 p.Dinâmica molecularDiagramas de faseDifusãoCristalizaçãoÁguaMétodo de Monte CarloEstrutura líqüidaHidrofobicidadeAnomalies in a waterlike model confined between platesEstrangeiroinfo: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:UFRGSTEXT000900443.pdf.txt000900443.pdf.txtExtracted Texttext/plain49151http://www.lume.ufrgs.br/bitstream/10183/205132/2/000900443.pdf.txtd7b535a466242f7d46bb53e991a19567MD52ORIGINAL000900443.pdfTexto completo (inglês)application/pdf1931472http://www.lume.ufrgs.br/bitstream/10183/205132/1/000900443.pdfc51eb4cb330b514d8b80fad1a9d67faeMD5110183/2051322024-02-07 06:01:44.406278oai:www.lume.ufrgs.br:10183/205132Repositório de PublicaçõesPUBhttps://lume.ufrgs.br/oai/requestopendoar:2024-02-07T08:01:44Repositório Institucional da UFRGS - Universidade Federal do Rio Grande do Sul (UFRGS)false
dc.title.pt_BR.fl_str_mv Anomalies in a waterlike model confined between plates
title Anomalies in a waterlike model confined between plates
spellingShingle Anomalies in a waterlike model confined between plates
Krott, Leandro Batirolla
Dinâmica molecular
Diagramas de fase
Difusão
Cristalização
Água
Método de Monte Carlo
Estrutura líqüida
Hidrofobicidade
title_short Anomalies in a waterlike model confined between plates
title_full Anomalies in a waterlike model confined between plates
title_fullStr Anomalies in a waterlike model confined between plates
title_full_unstemmed Anomalies in a waterlike model confined between plates
title_sort Anomalies in a waterlike model confined between plates
author Krott, Leandro Batirolla
author_facet Krott, Leandro Batirolla
Barbosa, Marcia Cristina Bernardes
author_role author
author2 Barbosa, Marcia Cristina Bernardes
author2_role author
dc.contributor.author.fl_str_mv Krott, Leandro Batirolla
Barbosa, Marcia Cristina Bernardes
dc.subject.por.fl_str_mv Dinâmica molecular
Diagramas de fase
Difusão
Cristalização
Água
Método de Monte Carlo
Estrutura líqüida
Hidrofobicidade
topic Dinâmica molecular
Diagramas de fase
Difusão
Cristalização
Água
Método de Monte Carlo
Estrutura líqüida
Hidrofobicidade
description Using molecular dynamic simulations we study a waterlike model confined between two fixed hydrophobic plates. The system is tested for density, diffusion, and structural anomalous behavior and compared with the bulk results. Within the range of confining distances we had explored and observed that in the pressure-temperature phase diagram the temperature of maximum density (TMD line) and the temperature of maximum and minimum diffusion occur at lower temperatures when compared with the bulk values. For distances between the two layers below a certain threshold, d <= dc, only two layers of particles are formed, for d >= dc three or more layers are formed. In the case of three layers the central layer stays liquid while the contact layers crystallize. This result is in agreement with simulations for atomistic models.
publishDate 2013
dc.date.issued.fl_str_mv 2013
dc.date.accessioned.fl_str_mv 2020-01-30T04:10:05Z
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/10183/205132
dc.identifier.issn.pt_BR.fl_str_mv 0021-9606
dc.identifier.nrb.pt_BR.fl_str_mv 000900443
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url http://hdl.handle.net/10183/205132
dc.language.iso.fl_str_mv eng
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dc.relation.ispartof.pt_BR.fl_str_mv The journal of chemical physics. New York. Vol. 138, no. 8 (Feb. 2013), 084505, 12 p.
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eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
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instacron_str UFRGS
institution UFRGS
reponame_str Repositório Institucional da UFRGS
collection Repositório Institucional da UFRGS
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