The associating lattice gas in the presence of interacting solutes
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/10183/205551 |
Resumo: | We have investigated the phase diagram of a statistical model for hydrogen-bonding solutions for polar solutes. The structured solvent is represented by an associating lattice gas, which presents anomalous density and liquid-liquid coexistence. Polar solute particles and solvent particles interact attractively, while the solvent-solvent interaction is made directional through bonding arms, which mimic hydrogen bonds. The model behavior is obtained via Monte Carlo simulations in the grand-canonical ensemble, for different sets of parameters. For small solute chemical potential and weak attraction between solute and solvent particles, addition of solute yields a shift in the transition lines of the pure solvent. This is the scenario explored by different authors, in the pursuit of stabilizing the water liquid-liquid coexistence line. However, as we show, in the case of larger solute chemical potentials, or of stronger solute-solvent attractions, new phases may arise. |
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Girardi, MauricioSzortyka, Marcia MartinsHenriques, Vera BohomoletzBarbosa, Marcia Cristina Bernardes2020-02-06T04:18:09Z20150021-9606http://hdl.handle.net/10183/205551000982985We have investigated the phase diagram of a statistical model for hydrogen-bonding solutions for polar solutes. The structured solvent is represented by an associating lattice gas, which presents anomalous density and liquid-liquid coexistence. Polar solute particles and solvent particles interact attractively, while the solvent-solvent interaction is made directional through bonding arms, which mimic hydrogen bonds. The model behavior is obtained via Monte Carlo simulations in the grand-canonical ensemble, for different sets of parameters. For small solute chemical potential and weak attraction between solute and solvent particles, addition of solute yields a shift in the transition lines of the pure solvent. This is the scenario explored by different authors, in the pursuit of stabilizing the water liquid-liquid coexistence line. However, as we show, in the case of larger solute chemical potentials, or of stronger solute-solvent attractions, new phases may arise.application/pdfengThe journal of chemical physics. New York. Vol. 142, no. 9 (Mar. 2015), 094502, 8 p.Diagramas de faseGás de redeMétodo de Monte CarloPotencial químicoÁguaLigações de hidrogenioThe associating lattice gas in the presence of interacting solutesEstrangeiroinfo: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:UFRGSTEXT000982985.pdf.txt000982985.pdf.txtExtracted Texttext/plain35121http://www.lume.ufrgs.br/bitstream/10183/205551/2/000982985.pdf.txt69a06720f685bb2efa91847bc3ace5cbMD52ORIGINAL000982985.pdfTexto completo (inglês)application/pdf1141709http://www.lume.ufrgs.br/bitstream/10183/205551/1/000982985.pdffac9d693dc5ce55e28ba7758688715f3MD5110183/2055512024-02-07 06:01:42.366594oai:www.lume.ufrgs.br:10183/205551Repositório de PublicaçõesPUBhttps://lume.ufrgs.br/oai/requestopendoar:2024-02-07T08:01:42Repositório Institucional da UFRGS - Universidade Federal do Rio Grande do Sul (UFRGS)false |
dc.title.pt_BR.fl_str_mv |
The associating lattice gas in the presence of interacting solutes |
title |
The associating lattice gas in the presence of interacting solutes |
spellingShingle |
The associating lattice gas in the presence of interacting solutes Girardi, Mauricio Diagramas de fase Gás de rede Método de Monte Carlo Potencial químico Água Ligações de hidrogenio |
title_short |
The associating lattice gas in the presence of interacting solutes |
title_full |
The associating lattice gas in the presence of interacting solutes |
title_fullStr |
The associating lattice gas in the presence of interacting solutes |
title_full_unstemmed |
The associating lattice gas in the presence of interacting solutes |
title_sort |
The associating lattice gas in the presence of interacting solutes |
author |
Girardi, Mauricio |
author_facet |
Girardi, Mauricio Szortyka, Marcia Martins Henriques, Vera Bohomoletz Barbosa, Marcia Cristina Bernardes |
author_role |
author |
author2 |
Szortyka, Marcia Martins Henriques, Vera Bohomoletz Barbosa, Marcia Cristina Bernardes |
author2_role |
author author author |
dc.contributor.author.fl_str_mv |
Girardi, Mauricio Szortyka, Marcia Martins Henriques, Vera Bohomoletz Barbosa, Marcia Cristina Bernardes |
dc.subject.por.fl_str_mv |
Diagramas de fase Gás de rede Método de Monte Carlo Potencial químico Água Ligações de hidrogenio |
topic |
Diagramas de fase Gás de rede Método de Monte Carlo Potencial químico Água Ligações de hidrogenio |
description |
We have investigated the phase diagram of a statistical model for hydrogen-bonding solutions for polar solutes. The structured solvent is represented by an associating lattice gas, which presents anomalous density and liquid-liquid coexistence. Polar solute particles and solvent particles interact attractively, while the solvent-solvent interaction is made directional through bonding arms, which mimic hydrogen bonds. The model behavior is obtained via Monte Carlo simulations in the grand-canonical ensemble, for different sets of parameters. For small solute chemical potential and weak attraction between solute and solvent particles, addition of solute yields a shift in the transition lines of the pure solvent. This is the scenario explored by different authors, in the pursuit of stabilizing the water liquid-liquid coexistence line. However, as we show, in the case of larger solute chemical potentials, or of stronger solute-solvent attractions, new phases may arise. |
publishDate |
2015 |
dc.date.issued.fl_str_mv |
2015 |
dc.date.accessioned.fl_str_mv |
2020-02-06T04:18:09Z |
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/10183/205551 |
dc.identifier.issn.pt_BR.fl_str_mv |
0021-9606 |
dc.identifier.nrb.pt_BR.fl_str_mv |
000982985 |
identifier_str_mv |
0021-9606 000982985 |
url |
http://hdl.handle.net/10183/205551 |
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. 9 (Mar. 2015), 094502, 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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UFRGS |
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Repositório Institucional da UFRGS |
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Repositório Institucional da UFRGS |
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