Thermodynamic, dynamic, structural, and excess entropy anomalies for core-softened potentials
Autor(a) principal: | |
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Data de Publicação: | 2011 |
Outros Autores: | , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Institucional da UFRGS |
Texto Completo: | http://hdl.handle.net/10183/205447 |
Resumo: | Using molecular dynamic simulations, we study three families of continuous core-softened potentials consisting of two length scales: a shoulder scale and an attractive scale. All the families have the same slope between the two length scales but exhibit different potential energy gap between them. For each family three shoulder depths are analyzed. We show that all these systems exhibit a liquid-liquid phase transition between a high density liquid phase and a low density liquid phase ending at a critical point. The critical temperature is the same for all cases suggesting that the critical temperature is only dependent on the slope between the two scales. The critical pressure decreases with the decrease of the potential energy gap between the two scales suggesting that the pressure is responsible for forming the high density liquid. We also show, using the radial distribution function and the excess entropy analysis, that the density, the diffusion, and the structural anomalies are present if particles move from the attractive scale to the shoulder scale with the increase of the temperature indicating that the anomalous behavior depends only in what happens up to the second coordination shell. |
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Barraz Junior, Ney MarçalTorres, Evy Augusto SalcedoBarbosa, Marcia Cristina Bernardes2020-02-06T04:16:38Z20110021-9606http://hdl.handle.net/10183/205447000820733Using molecular dynamic simulations, we study three families of continuous core-softened potentials consisting of two length scales: a shoulder scale and an attractive scale. All the families have the same slope between the two length scales but exhibit different potential energy gap between them. For each family three shoulder depths are analyzed. We show that all these systems exhibit a liquid-liquid phase transition between a high density liquid phase and a low density liquid phase ending at a critical point. The critical temperature is the same for all cases suggesting that the critical temperature is only dependent on the slope between the two scales. The critical pressure decreases with the decrease of the potential energy gap between the two scales suggesting that the pressure is responsible for forming the high density liquid. We also show, using the radial distribution function and the excess entropy analysis, that the density, the diffusion, and the structural anomalies are present if particles move from the attractive scale to the shoulder scale with the increase of the temperature indicating that the anomalous behavior depends only in what happens up to the second coordination shell.application/pdfengThe journal of chemical physics. New York. Vol. 135, no. 10 (Sept. 2011), 104507, 11 p.DensidadeDifusãoEntropiaDiagramas de faseDinâmica molecularTransformações líquido-líquidoThermodynamic, dynamic, structural, and excess entropy anomalies for core-softened potentialsEstrangeiroinfo: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:UFRGSTEXT000820733.pdf.txt000820733.pdf.txtExtracted Texttext/plain48772http://www.lume.ufrgs.br/bitstream/10183/205447/2/000820733.pdf.txt053460b0159a13bb76137cb4625913d9MD52ORIGINAL000820733.pdfTexto completo (inglês)application/pdf1424049http://www.lume.ufrgs.br/bitstream/10183/205447/1/000820733.pdf77aa0f4aa9617ee755d54fb609963d70MD5110183/2054472024-02-07 05:59:24.517688oai:www.lume.ufrgs.br:10183/205447Repositório de PublicaçõesPUBhttps://lume.ufrgs.br/oai/requestopendoar:2024-02-07T07:59:24Repositório Institucional da UFRGS - Universidade Federal do Rio Grande do Sul (UFRGS)false |
dc.title.pt_BR.fl_str_mv |
Thermodynamic, dynamic, structural, and excess entropy anomalies for core-softened potentials |
title |
Thermodynamic, dynamic, structural, and excess entropy anomalies for core-softened potentials |
spellingShingle |
Thermodynamic, dynamic, structural, and excess entropy anomalies for core-softened potentials Barraz Junior, Ney Marçal Densidade Difusão Entropia Diagramas de fase Dinâmica molecular Transformações líquido-líquido |
title_short |
Thermodynamic, dynamic, structural, and excess entropy anomalies for core-softened potentials |
title_full |
Thermodynamic, dynamic, structural, and excess entropy anomalies for core-softened potentials |
title_fullStr |
Thermodynamic, dynamic, structural, and excess entropy anomalies for core-softened potentials |
title_full_unstemmed |
Thermodynamic, dynamic, structural, and excess entropy anomalies for core-softened potentials |
title_sort |
Thermodynamic, dynamic, structural, and excess entropy anomalies for core-softened potentials |
author |
Barraz Junior, Ney Marçal |
author_facet |
Barraz Junior, Ney Marçal Torres, Evy Augusto Salcedo Barbosa, Marcia Cristina Bernardes |
author_role |
author |
author2 |
Torres, Evy Augusto Salcedo Barbosa, Marcia Cristina Bernardes |
author2_role |
author author |
dc.contributor.author.fl_str_mv |
Barraz Junior, Ney Marçal Torres, Evy Augusto Salcedo Barbosa, Marcia Cristina Bernardes |
dc.subject.por.fl_str_mv |
Densidade Difusão Entropia Diagramas de fase Dinâmica molecular Transformações líquido-líquido |
topic |
Densidade Difusão Entropia Diagramas de fase Dinâmica molecular Transformações líquido-líquido |
description |
Using molecular dynamic simulations, we study three families of continuous core-softened potentials consisting of two length scales: a shoulder scale and an attractive scale. All the families have the same slope between the two length scales but exhibit different potential energy gap between them. For each family three shoulder depths are analyzed. We show that all these systems exhibit a liquid-liquid phase transition between a high density liquid phase and a low density liquid phase ending at a critical point. The critical temperature is the same for all cases suggesting that the critical temperature is only dependent on the slope between the two scales. The critical pressure decreases with the decrease of the potential energy gap between the two scales suggesting that the pressure is responsible for forming the high density liquid. We also show, using the radial distribution function and the excess entropy analysis, that the density, the diffusion, and the structural anomalies are present if particles move from the attractive scale to the shoulder scale with the increase of the temperature indicating that the anomalous behavior depends only in what happens up to the second coordination shell. |
publishDate |
2011 |
dc.date.issued.fl_str_mv |
2011 |
dc.date.accessioned.fl_str_mv |
2020-02-06T04:16:38Z |
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/10183/205447 |
dc.identifier.issn.pt_BR.fl_str_mv |
0021-9606 |
dc.identifier.nrb.pt_BR.fl_str_mv |
000820733 |
identifier_str_mv |
0021-9606 000820733 |
url |
http://hdl.handle.net/10183/205447 |
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. 135, no. 10 (Sept. 2011), 104507, 11 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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