Entropy, diffusivity and the energy landscape of a waterlike fluid
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/10183/205100 |
Resumo: | Molecular dynamics simulations and instantaneous normal mode (INM) analysis of a fluid with core-softened pair interactions and waterlike liquid-state anomalies are performed to obtain an understanding of the relationship between thermodynamics, transport properties, and the potential energy landscape. Rosenfeld scaling of diffusivities with the thermodynamic excess and pair correlation entropy is demonstrated for this model. The INM spectra are shown to carry information about the dynamical consequences of the interplay between length scales characteristic of anomalous fluids, such as bimodality of the real and imaginary branches of the frequency distribution. The INM spectral information is used to partition the liquid entropy into two contributions associated with the real and imaginary frequency modes; only the entropy contribution from the imaginary branch captures the nonmonotonic behavior of the excess entropy and diffusivity in the anomalous regime of the fluid. |
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Oliveira, Alan Barros deTorres, Evy Augusto SalcedoChakravarty, CharusitaBarbosa, Marcia Cristina Bernardes2020-01-30T04:09:35Z20100021-9606http://hdl.handle.net/10183/205100000749486Molecular dynamics simulations and instantaneous normal mode (INM) analysis of a fluid with core-softened pair interactions and waterlike liquid-state anomalies are performed to obtain an understanding of the relationship between thermodynamics, transport properties, and the potential energy landscape. Rosenfeld scaling of diffusivities with the thermodynamic excess and pair correlation entropy is demonstrated for this model. The INM spectra are shown to carry information about the dynamical consequences of the interplay between length scales characteristic of anomalous fluids, such as bimodality of the real and imaginary branches of the frequency distribution. The INM spectral information is used to partition the liquid entropy into two contributions associated with the real and imaginary frequency modes; only the entropy contribution from the imaginary branch captures the nonmonotonic behavior of the excess entropy and diffusivity in the anomalous regime of the fluid.application/pdfengThe journal of chemical physics. New York. Vol. 132, no. 23 (Apr. 2010), 234509, 8 p.Física da matéria condensadaPropriedades termodinâmicasDifusãoEntropiaDinâmica molecularEntropy, diffusivity and the energy landscape of a waterlike fluidEstrangeiroinfo: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:UFRGSTEXT000749486.pdf.txt000749486.pdf.txtExtracted Texttext/plain45115http://www.lume.ufrgs.br/bitstream/10183/205100/2/000749486.pdf.txt3e242e87691622500a99825b607cf755MD52ORIGINAL000749486.pdfTexto completo (inglês)application/pdf614211http://www.lume.ufrgs.br/bitstream/10183/205100/1/000749486.pdf890f5d29268a52757baa4b3ac6b0d8abMD5110183/2051002024-02-07 06:00:58.562223oai:www.lume.ufrgs.br:10183/205100Repositório de PublicaçõesPUBhttps://lume.ufrgs.br/oai/requestopendoar:2024-02-07T08:00:58Repositório Institucional da UFRGS - Universidade Federal do Rio Grande do Sul (UFRGS)false |
dc.title.pt_BR.fl_str_mv |
Entropy, diffusivity and the energy landscape of a waterlike fluid |
title |
Entropy, diffusivity and the energy landscape of a waterlike fluid |
spellingShingle |
Entropy, diffusivity and the energy landscape of a waterlike fluid Oliveira, Alan Barros de Física da matéria condensada Propriedades termodinâmicas Difusão Entropia Dinâmica molecular |
title_short |
Entropy, diffusivity and the energy landscape of a waterlike fluid |
title_full |
Entropy, diffusivity and the energy landscape of a waterlike fluid |
title_fullStr |
Entropy, diffusivity and the energy landscape of a waterlike fluid |
title_full_unstemmed |
Entropy, diffusivity and the energy landscape of a waterlike fluid |
title_sort |
Entropy, diffusivity and the energy landscape of a waterlike fluid |
author |
Oliveira, Alan Barros de |
author_facet |
Oliveira, Alan Barros de Torres, Evy Augusto Salcedo Chakravarty, Charusita Barbosa, Marcia Cristina Bernardes |
author_role |
author |
author2 |
Torres, Evy Augusto Salcedo Chakravarty, Charusita Barbosa, Marcia Cristina Bernardes |
author2_role |
author author author |
dc.contributor.author.fl_str_mv |
Oliveira, Alan Barros de Torres, Evy Augusto Salcedo Chakravarty, Charusita Barbosa, Marcia Cristina Bernardes |
dc.subject.por.fl_str_mv |
Física da matéria condensada Propriedades termodinâmicas Difusão Entropia Dinâmica molecular |
topic |
Física da matéria condensada Propriedades termodinâmicas Difusão Entropia Dinâmica molecular |
description |
Molecular dynamics simulations and instantaneous normal mode (INM) analysis of a fluid with core-softened pair interactions and waterlike liquid-state anomalies are performed to obtain an understanding of the relationship between thermodynamics, transport properties, and the potential energy landscape. Rosenfeld scaling of diffusivities with the thermodynamic excess and pair correlation entropy is demonstrated for this model. The INM spectra are shown to carry information about the dynamical consequences of the interplay between length scales characteristic of anomalous fluids, such as bimodality of the real and imaginary branches of the frequency distribution. The INM spectral information is used to partition the liquid entropy into two contributions associated with the real and imaginary frequency modes; only the entropy contribution from the imaginary branch captures the nonmonotonic behavior of the excess entropy and diffusivity in the anomalous regime of the fluid. |
publishDate |
2010 |
dc.date.issued.fl_str_mv |
2010 |
dc.date.accessioned.fl_str_mv |
2020-01-30T04:09:35Z |
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/10183/205100 |
dc.identifier.issn.pt_BR.fl_str_mv |
0021-9606 |
dc.identifier.nrb.pt_BR.fl_str_mv |
000749486 |
identifier_str_mv |
0021-9606 000749486 |
url |
http://hdl.handle.net/10183/205100 |
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. 23 (Apr. 2010), 234509, 8 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 |
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UFRGS |
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Repositório Institucional da UFRGS |
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Repositório Institucional da UFRGS |
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