Liquid crystal phase and waterlike anomalies in a core-softened shoulder-dumbbells system
Autor(a) principal: | |
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Data de Publicação: | 2010 |
Outros Autores: | , , , , |
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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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 |
format |
article |
status_str |
publishedVersion |
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. |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
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application/pdf |
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