Diffusion anomaly and dynamic transitions in the Bell–Lavis water model
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/10183/205095 |
Resumo: | In this paper we investigate the dynamic properties of the minimal Bell–Lavis (BL) water model and their relation to the thermodynamic anomalies. The BL model is defined on a triangular lattice in which water molecules are represented by particles with three symmetric bonding arms interacting through van der Waals and hydrogen bonds. We have studied the model diffusivity in different regions of the phase diagram through Monte Carlo simulations. Our results show that the model displays a region of anomalous diffusion which lies inside the region of anomalous density, englobed by the line of temperatures of maximum density. Further, we have found that the diffusivity undergoes a dynamic transition which may be classified as fragile-to-strong transition at the critical line only at low pressures. At higher densities, no dynamic transition is seen on crossing the critical line. Thus evidence from this study is that relation of dynamic transitions to criticality may be discarded. |
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Szortyka, Marcia MartinsFiore, Carlos EduardoHenriques, Vera BohomoletzBarbosa, Marcia Cristina Bernardes2020-01-30T04:09:31Z20100021-9606http://hdl.handle.net/10183/205095000761633In this paper we investigate the dynamic properties of the minimal Bell–Lavis (BL) water model and their relation to the thermodynamic anomalies. The BL model is defined on a triangular lattice in which water molecules are represented by particles with three symmetric bonding arms interacting through van der Waals and hydrogen bonds. We have studied the model diffusivity in different regions of the phase diagram through Monte Carlo simulations. Our results show that the model displays a region of anomalous diffusion which lies inside the region of anomalous density, englobed by the line of temperatures of maximum density. Further, we have found that the diffusivity undergoes a dynamic transition which may be classified as fragile-to-strong transition at the critical line only at low pressures. At higher densities, no dynamic transition is seen on crossing the critical line. Thus evidence from this study is that relation of dynamic transitions to criticality may be discarded.application/pdfengThe journal of chemical physics. New York. Vol. 133, no. 10 (Sept. 2010), 104904, 6 p.Física da matéria condensadaTransformações líquido-líquidoDiagramas de faseEstrutura líqüidaLigações de hidrogenioMétodo de Monte CarloPropriedades termodinâmicasDiffusion anomaly and dynamic transitions in the Bell–Lavis water modelEstrangeiroinfo: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:UFRGSTEXT000761633.pdf.txt000761633.pdf.txtExtracted Texttext/plain27045http://www.lume.ufrgs.br/bitstream/10183/205095/2/000761633.pdf.txt171ad744d299558d5da2fe8d0a9954eeMD52ORIGINAL000761633.pdfTexto completo (inglês)application/pdf507498http://www.lume.ufrgs.br/bitstream/10183/205095/1/000761633.pdf6a6f6b317358b19c229320d1c61d86b9MD5110183/2050952024-02-07 06:00:15.943466oai:www.lume.ufrgs.br:10183/205095Repositório de PublicaçõesPUBhttps://lume.ufrgs.br/oai/requestopendoar:2024-02-07T08:00:15Repositório Institucional da UFRGS - Universidade Federal do Rio Grande do Sul (UFRGS)false |
dc.title.pt_BR.fl_str_mv |
Diffusion anomaly and dynamic transitions in the Bell–Lavis water model |
title |
Diffusion anomaly and dynamic transitions in the Bell–Lavis water model |
spellingShingle |
Diffusion anomaly and dynamic transitions in the Bell–Lavis water model Szortyka, Marcia Martins Física da matéria condensada Transformações líquido-líquido Diagramas de fase Estrutura líqüida Ligações de hidrogenio Método de Monte Carlo Propriedades termodinâmicas |
title_short |
Diffusion anomaly and dynamic transitions in the Bell–Lavis water model |
title_full |
Diffusion anomaly and dynamic transitions in the Bell–Lavis water model |
title_fullStr |
Diffusion anomaly and dynamic transitions in the Bell–Lavis water model |
title_full_unstemmed |
Diffusion anomaly and dynamic transitions in the Bell–Lavis water model |
title_sort |
Diffusion anomaly and dynamic transitions in the Bell–Lavis water model |
author |
Szortyka, Marcia Martins |
author_facet |
Szortyka, Marcia Martins Fiore, Carlos Eduardo Henriques, Vera Bohomoletz Barbosa, Marcia Cristina Bernardes |
author_role |
author |
author2 |
Fiore, Carlos Eduardo Henriques, Vera Bohomoletz Barbosa, Marcia Cristina Bernardes |
author2_role |
author author author |
dc.contributor.author.fl_str_mv |
Szortyka, Marcia Martins Fiore, Carlos Eduardo Henriques, Vera Bohomoletz Barbosa, Marcia Cristina Bernardes |
dc.subject.por.fl_str_mv |
Física da matéria condensada Transformações líquido-líquido Diagramas de fase Estrutura líqüida Ligações de hidrogenio Método de Monte Carlo Propriedades termodinâmicas |
topic |
Física da matéria condensada Transformações líquido-líquido Diagramas de fase Estrutura líqüida Ligações de hidrogenio Método de Monte Carlo Propriedades termodinâmicas |
description |
In this paper we investigate the dynamic properties of the minimal Bell–Lavis (BL) water model and their relation to the thermodynamic anomalies. The BL model is defined on a triangular lattice in which water molecules are represented by particles with three symmetric bonding arms interacting through van der Waals and hydrogen bonds. We have studied the model diffusivity in different regions of the phase diagram through Monte Carlo simulations. Our results show that the model displays a region of anomalous diffusion which lies inside the region of anomalous density, englobed by the line of temperatures of maximum density. Further, we have found that the diffusivity undergoes a dynamic transition which may be classified as fragile-to-strong transition at the critical line only at low pressures. At higher densities, no dynamic transition is seen on crossing the critical line. Thus evidence from this study is that relation of dynamic transitions to criticality may be discarded. |
publishDate |
2010 |
dc.date.issued.fl_str_mv |
2010 |
dc.date.accessioned.fl_str_mv |
2020-01-30T04:09:31Z |
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/10183/205095 |
dc.identifier.issn.pt_BR.fl_str_mv |
0021-9606 |
dc.identifier.nrb.pt_BR.fl_str_mv |
000761633 |
identifier_str_mv |
0021-9606 000761633 |
url |
http://hdl.handle.net/10183/205095 |
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. 133, no. 10 (Sept. 2010), 104904, 6 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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