Effects of confinement on anomalies and phase transitions of core-softened fluids
Autor(a) principal: | |
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Data de Publicação: | 2015 |
Outros Autores: | , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Institucional da UFRGS |
Texto Completo: | http://hdl.handle.net/10183/205501 |
Resumo: | We use molecular dynamics simulations to study how the confinement affects the dynamic, thermodynamic, and structural properties of a confined anomalous fluid. The fluid is modeled using an effective pair potential derived from the ST4 atomistic model for water. This system exhibits density, structural, and dynamical anomalies, and the vapor-liquid and liquid-liquid critical points similar to the quantities observed in bulk water. The confinement is modeled both by smooth and structured walls. The temperatures of extreme density and diffusion for the confined fluid show a shift to lower values while the pressures move to higher amounts for both smooth and structured confinements. In the case of smooth walls, the critical points and the limit between fluid and amorphous phases show a non-monotonic change in the temperatures and pressures when the nanopore size is increase. In the case of structured walls, the pressures and temperatures of the critical points varies monotonically with the pore size. Our results are explained on basis of the competition between the different length scales of the fluid and the wall-fluid interaction. |
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Krott, Leandro BatirollaBordin, José RafaelBarraz Junior, Ney MarçalBarbosa, Marcia Cristina Bernardes2020-02-06T04:17:32Z20150021-9606http://hdl.handle.net/10183/205501000982969We use molecular dynamics simulations to study how the confinement affects the dynamic, thermodynamic, and structural properties of a confined anomalous fluid. The fluid is modeled using an effective pair potential derived from the ST4 atomistic model for water. This system exhibits density, structural, and dynamical anomalies, and the vapor-liquid and liquid-liquid critical points similar to the quantities observed in bulk water. The confinement is modeled both by smooth and structured walls. The temperatures of extreme density and diffusion for the confined fluid show a shift to lower values while the pressures move to higher amounts for both smooth and structured confinements. In the case of smooth walls, the critical points and the limit between fluid and amorphous phases show a non-monotonic change in the temperatures and pressures when the nanopore size is increase. In the case of structured walls, the pressures and temperatures of the critical points varies monotonically with the pore size. Our results are explained on basis of the competition between the different length scales of the fluid and the wall-fluid interaction.application/pdfengThe journal of chemical physics. New York. Vol. 142, no. 13 (Apr. 2015), 134502, 10 p.Dinâmica molecularTransformações de faseMateriais nanoporososAnomaliasEffects of confinement on anomalies and phase transitions of core-softened fluidsEstrangeiroinfo: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:UFRGSTEXT000982969.pdf.txt000982969.pdf.txtExtracted Texttext/plain39340http://www.lume.ufrgs.br/bitstream/10183/205501/2/000982969.pdf.txta002fe603729d171d6ef6465ccee3c12MD52ORIGINAL000982969.pdfTexto completo (inglês)application/pdf1427261http://www.lume.ufrgs.br/bitstream/10183/205501/1/000982969.pdf507897b590d6b33fb5a62830c4dc2dbdMD5110183/2055012024-02-07 06:01:00.642846oai:www.lume.ufrgs.br:10183/205501Repositório InstitucionalPUBhttps://lume.ufrgs.br/oai/requestlume@ufrgs.bropendoar:2024-02-07T08:01Repositório Institucional da UFRGS - Universidade Federal do Rio Grande do Sul (UFRGS)false |
dc.title.pt_BR.fl_str_mv |
Effects of confinement on anomalies and phase transitions of core-softened fluids |
title |
Effects of confinement on anomalies and phase transitions of core-softened fluids |
spellingShingle |
Effects of confinement on anomalies and phase transitions of core-softened fluids Krott, Leandro Batirolla Dinâmica molecular Transformações de fase Materiais nanoporosos Anomalias |
title_short |
Effects of confinement on anomalies and phase transitions of core-softened fluids |
title_full |
Effects of confinement on anomalies and phase transitions of core-softened fluids |
title_fullStr |
Effects of confinement on anomalies and phase transitions of core-softened fluids |
title_full_unstemmed |
Effects of confinement on anomalies and phase transitions of core-softened fluids |
title_sort |
Effects of confinement on anomalies and phase transitions of core-softened fluids |
author |
Krott, Leandro Batirolla |
author_facet |
Krott, Leandro Batirolla Bordin, José Rafael Barraz Junior, Ney Marçal Barbosa, Marcia Cristina Bernardes |
author_role |
author |
author2 |
Bordin, José Rafael Barraz Junior, Ney Marçal Barbosa, Marcia Cristina Bernardes |
author2_role |
author author author |
dc.contributor.author.fl_str_mv |
Krott, Leandro Batirolla Bordin, José Rafael Barraz Junior, Ney Marçal Barbosa, Marcia Cristina Bernardes |
dc.subject.por.fl_str_mv |
Dinâmica molecular Transformações de fase Materiais nanoporosos Anomalias |
topic |
Dinâmica molecular Transformações de fase Materiais nanoporosos Anomalias |
description |
We use molecular dynamics simulations to study how the confinement affects the dynamic, thermodynamic, and structural properties of a confined anomalous fluid. The fluid is modeled using an effective pair potential derived from the ST4 atomistic model for water. This system exhibits density, structural, and dynamical anomalies, and the vapor-liquid and liquid-liquid critical points similar to the quantities observed in bulk water. The confinement is modeled both by smooth and structured walls. The temperatures of extreme density and diffusion for the confined fluid show a shift to lower values while the pressures move to higher amounts for both smooth and structured confinements. In the case of smooth walls, the critical points and the limit between fluid and amorphous phases show a non-monotonic change in the temperatures and pressures when the nanopore size is increase. In the case of structured walls, the pressures and temperatures of the critical points varies monotonically with the pore size. Our results are explained on basis of the competition between the different length scales of the fluid and the wall-fluid interaction. |
publishDate |
2015 |
dc.date.issued.fl_str_mv |
2015 |
dc.date.accessioned.fl_str_mv |
2020-02-06T04:17:32Z |
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/10183/205501 |
dc.identifier.issn.pt_BR.fl_str_mv |
0021-9606 |
dc.identifier.nrb.pt_BR.fl_str_mv |
000982969 |
identifier_str_mv |
0021-9606 000982969 |
url |
http://hdl.handle.net/10183/205501 |
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. 142, no. 13 (Apr. 2015), 134502, 10 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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