Liquid crystal phase and waterlike anomalies in a core-softened shoulder-dumbbells system

Detalhes bibliográficos
Autor(a) principal: Oliveira, Alan Barros de
Data de Publicação: 2010
Outros Autores: Neves, Eduardo Barros, Gavazzoni, Cristina, Paukowski, Juliana Zacharias, 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/10183/205061
Resumo: Using molecular dynamics we investigate the thermodynamics, dynamics, and structure of 250 diatomic molecules interacting by a core-softened potential. This system exhibits thermodynamic, dynamic, and structural anomalies: a maximum in density-temperature plane at constant pressure and maximum and minimum points in the diffusivity and translational order parameter against density at constant temperature. Starting with very dense systems and decreasing density the mobility at low temperatures first increases, reaches a maximum, then decreases, reaches a minimum and finally increases. In the pressure-temperature phase diagram the line of maximum translational order parameter is located outside the line of diffusivity extrema that is enclosing the temperature of maximum density line. We compare our results with the monomeric system showing that the anisotropy due to the dumbbell leads to a much larger solid phase and to the appearance of a liquid crystal phase.
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spelling Oliveira, Alan Barros deNeves, Eduardo BarrosGavazzoni, CristinaPaukowski, Juliana ZachariasNetz, Paulo AugustoBarbosa, Marcia Cristina Bernardes2020-01-30T04:09:07Z20100021-9606http://hdl.handle.net/10183/205061000749478Using molecular dynamics we investigate the thermodynamics, dynamics, and structure of 250 diatomic molecules interacting by a core-softened potential. This system exhibits thermodynamic, dynamic, and structural anomalies: a maximum in density-temperature plane at constant pressure and maximum and minimum points in the diffusivity and translational order parameter against density at constant temperature. Starting with very dense systems and decreasing density the mobility at low temperatures first increases, reaches a maximum, then decreases, reaches a minimum and finally increases. In the pressure-temperature phase diagram the line of maximum translational order parameter is located outside the line of diffusivity extrema that is enclosing the temperature of maximum density line. We compare our results with the monomeric system showing that the anisotropy due to the dumbbell leads to a much larger solid phase and to the appearance of a liquid crystal phase.application/pdfengThe journal of chemical physics. New York. Vol. 132, no. 16 (Apr. 2010), 164505, 7 p.Física da matéria condensadaTermodinâmicaDifusãoConfigurações molecularesDinâmica molecularDiagramas de faseCristais líquidosLiquid crystal phase and waterlike anomalies in a core-softened shoulder-dumbbells systemEstrangeiroinfo: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:UFRGSTEXT000749478.pdf.txt000749478.pdf.txtExtracted Texttext/plain34212http://www.lume.ufrgs.br/bitstream/10183/205061/2/000749478.pdf.txtcc39afd609a944dca20aa8f2ae09f7efMD52ORIGINAL000749478.pdfTexto completo (inglês)application/pdf714869http://www.lume.ufrgs.br/bitstream/10183/205061/1/000749478.pdf1458683e8b5ac63a8809336362bd252bMD5110183/2050612024-02-07 05:59:06.18269oai:www.lume.ufrgs.br:10183/205061Repositório de PublicaçõesPUBhttps://lume.ufrgs.br/oai/requestopendoar:2024-02-07T07:59:06Repositório Institucional da UFRGS - Universidade Federal do Rio Grande do Sul (UFRGS)false
dc.title.pt_BR.fl_str_mv Liquid crystal phase and waterlike anomalies in a core-softened shoulder-dumbbells system
title Liquid crystal phase and waterlike anomalies in a core-softened shoulder-dumbbells system
spellingShingle Liquid crystal phase and waterlike anomalies in a core-softened shoulder-dumbbells system
Oliveira, Alan Barros de
Física da matéria condensada
Termodinâmica
Difusão
Configurações moleculares
Dinâmica molecular
Diagramas de fase
Cristais líquidos
title_short Liquid crystal phase and waterlike anomalies in a core-softened shoulder-dumbbells system
title_full Liquid crystal phase and waterlike anomalies in a core-softened shoulder-dumbbells system
title_fullStr Liquid crystal phase and waterlike anomalies in a core-softened shoulder-dumbbells system
title_full_unstemmed Liquid crystal phase and waterlike anomalies in a core-softened shoulder-dumbbells system
title_sort Liquid crystal phase and waterlike anomalies in a core-softened shoulder-dumbbells system
author Oliveira, Alan Barros de
author_facet Oliveira, Alan Barros de
Neves, Eduardo Barros
Gavazzoni, Cristina
Paukowski, Juliana Zacharias
Netz, Paulo Augusto
Barbosa, Marcia Cristina Bernardes
author_role author
author2 Neves, Eduardo Barros
Gavazzoni, Cristina
Paukowski, Juliana Zacharias
Netz, Paulo Augusto
Barbosa, Marcia Cristina Bernardes
author2_role author
author
author
author
author
dc.contributor.author.fl_str_mv Oliveira, Alan Barros de
Neves, Eduardo Barros
Gavazzoni, Cristina
Paukowski, Juliana Zacharias
Netz, Paulo Augusto
Barbosa, Marcia Cristina Bernardes
dc.subject.por.fl_str_mv Física da matéria condensada
Termodinâmica
Difusão
Configurações moleculares
Dinâmica molecular
Diagramas de fase
Cristais líquidos
topic Física da matéria condensada
Termodinâmica
Difusão
Configurações moleculares
Dinâmica molecular
Diagramas de fase
Cristais líquidos
description Using molecular dynamics we investigate the thermodynamics, dynamics, and structure of 250 diatomic molecules interacting by a core-softened potential. This system exhibits thermodynamic, dynamic, and structural anomalies: a maximum in density-temperature plane at constant pressure and maximum and minimum points in the diffusivity and translational order parameter against density at constant temperature. Starting with very dense systems and decreasing density the mobility at low temperatures first increases, reaches a maximum, then decreases, reaches a minimum and finally increases. In the pressure-temperature phase diagram the line of maximum translational order parameter is located outside the line of diffusivity extrema that is enclosing the temperature of maximum density line. We compare our results with the monomeric system showing that the anisotropy due to the dumbbell leads to a much larger solid phase and to the appearance of a liquid crystal phase.
publishDate 2010
dc.date.issued.fl_str_mv 2010
dc.date.accessioned.fl_str_mv 2020-01-30T04:09:07Z
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/10183/205061
dc.identifier.issn.pt_BR.fl_str_mv 0021-9606
dc.identifier.nrb.pt_BR.fl_str_mv 000749478
identifier_str_mv 0021-9606
000749478
url http://hdl.handle.net/10183/205061
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. 132, no. 16 (Apr. 2010), 164505, 7 p.
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institution UFRGS
reponame_str Repositório Institucional da UFRGS
collection Repositório Institucional da UFRGS
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