Waterlike hierarchy of anomalies in continuous spherical shouldered potential

Detalhes bibliográficos
Autor(a) principal: Oliveira, Alan Barros de
Data de Publicação: 2008
Outros Autores: Franzese, Giancarlo, Netz, Paulo Augusto, Barbosa, Marcia Cristina Bernardes
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Institucional da UFRGS
Texto Completo: http://hdl.handle.net/10183/205007
Resumo: We investigate by molecular dynamics simulations a continuous isotropic core-softened potential with attractive well in three dimensions, introduced by Franzese [J. Mol. Liq. 136, 267 (2007)], that displays liquid-liquid coexistence with a critical point and waterlike density anomaly. Besides the thermodynamic anomalies, here we find diffusion and structural anomalies. The anomalies, not observed in the discrete version of this model, occur with the same hierarchy that characterizes water. We discuss the differences in the anomalous behavior of the continuous and the discrete model in the framework of the excess entropy, calculated within the pair correlation approximation.
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spelling Oliveira, Alan Barros deFranzese, GiancarloNetz, Paulo AugustoBarbosa, Marcia Cristina Bernardes2020-01-28T04:12:09Z20080021-9606http://hdl.handle.net/10183/205007000630108We investigate by molecular dynamics simulations a continuous isotropic core-softened potential with attractive well in three dimensions, introduced by Franzese [J. Mol. Liq. 136, 267 (2007)], that displays liquid-liquid coexistence with a critical point and waterlike density anomaly. Besides the thermodynamic anomalies, here we find diffusion and structural anomalies. The anomalies, not observed in the discrete version of this model, occur with the same hierarchy that characterizes water. We discuss the differences in the anomalous behavior of the continuous and the discrete model in the framework of the excess entropy, calculated within the pair correlation approximation.application/pdfengThe journal of chemical physics. New York. Vol. 128, no. 6 (Feb. 2008), 064901, 8 p.Transformações de faseEstrutura líqüidaQuantizaçãoEnxofreÁguaDinâmica molecularSimulação computacionalWaterlike hierarchy of anomalies in continuous spherical shouldered potentialEstrangeiroinfo: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:UFRGSTEXT000630108.pdf.txt000630108.pdf.txtExtracted Texttext/plain41724http://www.lume.ufrgs.br/bitstream/10183/205007/2/000630108.pdf.txt5145df9f42ac200335c2d08ab4f3bce2MD52ORIGINAL000630108.pdfTexto completo (inglês)application/pdf1050070http://www.lume.ufrgs.br/bitstream/10183/205007/1/000630108.pdf0a8c52303c0fe07d5c17cd7612d534c7MD5110183/2050072024-02-07 06:01:32.851222oai:www.lume.ufrgs.br:10183/205007Repositório de PublicaçõesPUBhttps://lume.ufrgs.br/oai/requestopendoar:2024-02-07T08:01:32Repositório Institucional da UFRGS - Universidade Federal do Rio Grande do Sul (UFRGS)false
dc.title.pt_BR.fl_str_mv Waterlike hierarchy of anomalies in continuous spherical shouldered potential
title Waterlike hierarchy of anomalies in continuous spherical shouldered potential
spellingShingle Waterlike hierarchy of anomalies in continuous spherical shouldered potential
Oliveira, Alan Barros de
Transformações de fase
Estrutura líqüida
Quantização
Enxofre
Água
Dinâmica molecular
Simulação computacional
title_short Waterlike hierarchy of anomalies in continuous spherical shouldered potential
title_full Waterlike hierarchy of anomalies in continuous spherical shouldered potential
title_fullStr Waterlike hierarchy of anomalies in continuous spherical shouldered potential
title_full_unstemmed Waterlike hierarchy of anomalies in continuous spherical shouldered potential
title_sort Waterlike hierarchy of anomalies in continuous spherical shouldered potential
author Oliveira, Alan Barros de
author_facet Oliveira, Alan Barros de
Franzese, Giancarlo
Netz, Paulo Augusto
Barbosa, Marcia Cristina Bernardes
author_role author
author2 Franzese, Giancarlo
Netz, Paulo Augusto
Barbosa, Marcia Cristina Bernardes
author2_role author
author
author
dc.contributor.author.fl_str_mv Oliveira, Alan Barros de
Franzese, Giancarlo
Netz, Paulo Augusto
Barbosa, Marcia Cristina Bernardes
dc.subject.por.fl_str_mv Transformações de fase
Estrutura líqüida
Quantização
Enxofre
Água
Dinâmica molecular
Simulação computacional
topic Transformações de fase
Estrutura líqüida
Quantização
Enxofre
Água
Dinâmica molecular
Simulação computacional
description We investigate by molecular dynamics simulations a continuous isotropic core-softened potential with attractive well in three dimensions, introduced by Franzese [J. Mol. Liq. 136, 267 (2007)], that displays liquid-liquid coexistence with a critical point and waterlike density anomaly. Besides the thermodynamic anomalies, here we find diffusion and structural anomalies. The anomalies, not observed in the discrete version of this model, occur with the same hierarchy that characterizes water. We discuss the differences in the anomalous behavior of the continuous and the discrete model in the framework of the excess entropy, calculated within the pair correlation approximation.
publishDate 2008
dc.date.issued.fl_str_mv 2008
dc.date.accessioned.fl_str_mv 2020-01-28T04:12:09Z
dc.type.driver.fl_str_mv Estrangeiro
info:eu-repo/semantics/article
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/10183/205007
dc.identifier.issn.pt_BR.fl_str_mv 0021-9606
dc.identifier.nrb.pt_BR.fl_str_mv 000630108
identifier_str_mv 0021-9606
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url http://hdl.handle.net/10183/205007
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. 128, no. 6 (Feb. 2008), 064901, 8 p.
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
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institution UFRGS
reponame_str Repositório Institucional da UFRGS
collection Repositório Institucional da UFRGS
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