Thermodynamic, dynamic, structural, and excess entropy anomalies for core-softened potentials

Detalhes bibliográficos
Autor(a) principal: Barraz Junior, Ney Marçal
Data de Publicação: 2011
Outros Autores: Torres, Evy Augusto Salcedo, Barbosa, Marcia Cristina Bernardes
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.
id UFRGS-2_5d23ac9635d59553aaa25a49fa1b7f97
oai_identifier_str oai:www.lume.ufrgs.br:10183/205447
network_acronym_str UFRGS-2
network_name_str Repositório Institucional da UFRGS
repository_id_str
spelling 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
dc.format.none.fl_str_mv application/pdf
dc.source.none.fl_str_mv reponame:Repositório Institucional da UFRGS
instname:Universidade Federal do Rio Grande do Sul (UFRGS)
instacron:UFRGS
instname_str Universidade Federal do Rio Grande do Sul (UFRGS)
instacron_str UFRGS
institution UFRGS
reponame_str Repositório Institucional da UFRGS
collection Repositório Institucional da UFRGS
bitstream.url.fl_str_mv http://www.lume.ufrgs.br/bitstream/10183/205447/2/000820733.pdf.txt
http://www.lume.ufrgs.br/bitstream/10183/205447/1/000820733.pdf
bitstream.checksum.fl_str_mv 053460b0159a13bb76137cb4625913d9
77aa0f4aa9617ee755d54fb609963d70
bitstream.checksumAlgorithm.fl_str_mv MD5
MD5
repository.name.fl_str_mv Repositório Institucional da UFRGS - Universidade Federal do Rio Grande do Sul (UFRGS)
repository.mail.fl_str_mv
_version_ 1815447706797080576