Thermodynamic, dynamic, and structural anomalies for shoulderlike potentials
Autor(a) principal: | |
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Data de Publicação: | 2009 |
Outros Autores: | , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Institucional da UFRGS |
Texto Completo: | http://hdl.handle.net/10183/205675 |
Resumo: | Using molecular dynamic simulations we study a family of continuous core-softened potentials consisting of a hard core, a shoulder at closest distances, and an attractive well at further distance. The repulsive shoulder and the well distances represent two length scales. We show that if the first scale, the shoulder, is repulsive or has a small well, the potential has a region in the pressure-temperature phase diagram with density, diffusion, and structural anomalies. However, if the closest scale becomes a deep well, the regions in the pressure-temperature phase diagram where the three anomalies are present shrink and disappear. This result helps in defining two length scales potentials that exhibit anomalies. |
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Barraz Junior, Ney MarçalTorres, Evy Augusto SalcedoBarbosa, Marcia Cristina Bernardes2020-02-08T04:21:24Z20090021-9606http://hdl.handle.net/10183/205675000727359Using molecular dynamic simulations we study a family of continuous core-softened potentials consisting of a hard core, a shoulder at closest distances, and an attractive well at further distance. The repulsive shoulder and the well distances represent two length scales. We show that if the first scale, the shoulder, is repulsive or has a small well, the potential has a region in the pressure-temperature phase diagram with density, diffusion, and structural anomalies. However, if the closest scale becomes a deep well, the regions in the pressure-temperature phase diagram where the three anomalies are present shrink and disappear. This result helps in defining two length scales potentials that exhibit anomalies.application/pdfengThe journal of chemical physics. New York. Vol. 131, no. 9 (Sept. 2009), 094504, 7 p.Física da matéria condensadaDiagramas de faseEstrutura líqüidaDinâmica molecularPropriedades termodinâmicasThermodynamic, dynamic, and structural anomalies for shoulderlike 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:UFRGSTEXT000727359.pdf.txt000727359.pdf.txtExtracted Texttext/plain34048http://www.lume.ufrgs.br/bitstream/10183/205675/2/000727359.pdf.txtd5b65481cc5a76236da83c6b80e98d68MD52ORIGINAL000727359.pdfTexto completo (inglês)application/pdf758717http://www.lume.ufrgs.br/bitstream/10183/205675/1/000727359.pdf935fea30b3b8d3305f92eb0efbcff3f5MD5110183/2056752024-02-07 06:01:31.950895oai:www.lume.ufrgs.br:10183/205675Repositório de PublicaçõesPUBhttps://lume.ufrgs.br/oai/requestopendoar:2024-02-07T08:01:31Repositório Institucional da UFRGS - Universidade Federal do Rio Grande do Sul (UFRGS)false |
dc.title.pt_BR.fl_str_mv |
Thermodynamic, dynamic, and structural anomalies for shoulderlike potentials |
title |
Thermodynamic, dynamic, and structural anomalies for shoulderlike potentials |
spellingShingle |
Thermodynamic, dynamic, and structural anomalies for shoulderlike potentials Barraz Junior, Ney Marçal Física da matéria condensada Diagramas de fase Estrutura líqüida Dinâmica molecular Propriedades termodinâmicas |
title_short |
Thermodynamic, dynamic, and structural anomalies for shoulderlike potentials |
title_full |
Thermodynamic, dynamic, and structural anomalies for shoulderlike potentials |
title_fullStr |
Thermodynamic, dynamic, and structural anomalies for shoulderlike potentials |
title_full_unstemmed |
Thermodynamic, dynamic, and structural anomalies for shoulderlike potentials |
title_sort |
Thermodynamic, dynamic, and structural anomalies for shoulderlike 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 |
Física da matéria condensada Diagramas de fase Estrutura líqüida Dinâmica molecular Propriedades termodinâmicas |
topic |
Física da matéria condensada Diagramas de fase Estrutura líqüida Dinâmica molecular Propriedades termodinâmicas |
description |
Using molecular dynamic simulations we study a family of continuous core-softened potentials consisting of a hard core, a shoulder at closest distances, and an attractive well at further distance. The repulsive shoulder and the well distances represent two length scales. We show that if the first scale, the shoulder, is repulsive or has a small well, the potential has a region in the pressure-temperature phase diagram with density, diffusion, and structural anomalies. However, if the closest scale becomes a deep well, the regions in the pressure-temperature phase diagram where the three anomalies are present shrink and disappear. This result helps in defining two length scales potentials that exhibit anomalies. |
publishDate |
2009 |
dc.date.issued.fl_str_mv |
2009 |
dc.date.accessioned.fl_str_mv |
2020-02-08T04:21:24Z |
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/10183/205675 |
dc.identifier.issn.pt_BR.fl_str_mv |
0021-9606 |
dc.identifier.nrb.pt_BR.fl_str_mv |
000727359 |
identifier_str_mv |
0021-9606 000727359 |
url |
http://hdl.handle.net/10183/205675 |
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. 131, no. 9 (Sept. 2009), 094504, 7 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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UFRGS |
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Repositório Institucional da UFRGS |
collection |
Repositório Institucional da UFRGS |
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