Structure and anomalous solubility for hard spheres in an associating lattice gas model

Detalhes bibliográficos
Autor(a) principal: Szortyka, Marcia Martins
Data de Publicação: 2012
Outros Autores: Girardi, Mauricio, Henriques, Vera Bohomoletz, Barbosa, Marcia Cristina Bernardes
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Institucional da UFRGS
Texto Completo: http://hdl.handle.net/10183/205065
Resumo: In this paper we investigate the solubility of a hard-sphere gas in a solvent modeled as an associating lattice gas. The solution phase diagram for solute at 5% is compared with the phase diagram of the original solute free model. Model properties are investigated both through Monte Carlo simulations and a cluster approximation. The model solubility is computed via simulations and is shown to exhibit a minimum as a function of temperature. The line of minimum solubility (TmS) coincides with the line of maximum density (TMD) for different solvent chemical potentials, in accordance with the literature on continuous realistic models and on the “cavity” picture.
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spelling Szortyka, Marcia MartinsGirardi, MauricioHenriques, Vera BohomoletzBarbosa, Marcia Cristina Bernardes2020-01-30T04:09:09Z20120021-9606http://hdl.handle.net/10183/205065000867615In this paper we investigate the solubility of a hard-sphere gas in a solvent modeled as an associating lattice gas. The solution phase diagram for solute at 5% is compared with the phase diagram of the original solute free model. Model properties are investigated both through Monte Carlo simulations and a cluster approximation. The model solubility is computed via simulations and is shown to exhibit a minimum as a function of temperature. The line of minimum solubility (TmS) coincides with the line of maximum density (TMD) for different solvent chemical potentials, in accordance with the literature on continuous realistic models and on the “cavity” picture.application/pdfengThe journal of chemical physics. New York. Vol. 137, no. 6 (Aug. 2012), 064905, 7 p.Potencial químicoAproximação de aglomeradoSolubilidadeGás de redeEstrutura líqüidaMétodo de Monte CarloDiagramas de faseÁguaStructure and anomalous solubility for hard spheres in an associating lattice gas 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:UFRGSTEXT000867615.pdf.txt000867615.pdf.txtExtracted Texttext/plain33982http://www.lume.ufrgs.br/bitstream/10183/205065/2/000867615.pdf.txt2887eff25891ccae6194e6998d08fb3eMD52ORIGINAL000867615.pdfTexto completo (inglês)application/pdf1014411http://www.lume.ufrgs.br/bitstream/10183/205065/1/000867615.pdf375b87fbead9f26308ee9b5e30f445b5MD5110183/2050652024-02-07 05:59:08.581936oai:www.lume.ufrgs.br:10183/205065Repositório InstitucionalPUBhttps://lume.ufrgs.br/oai/requestlume@ufrgs.bropendoar:2024-02-07T07:59:08Repositório Institucional da UFRGS - Universidade Federal do Rio Grande do Sul (UFRGS)false
dc.title.pt_BR.fl_str_mv Structure and anomalous solubility for hard spheres in an associating lattice gas model
title Structure and anomalous solubility for hard spheres in an associating lattice gas model
spellingShingle Structure and anomalous solubility for hard spheres in an associating lattice gas model
Szortyka, Marcia Martins
Potencial químico
Aproximação de aglomerado
Solubilidade
Gás de rede
Estrutura líqüida
Método de Monte Carlo
Diagramas de fase
Água
title_short Structure and anomalous solubility for hard spheres in an associating lattice gas model
title_full Structure and anomalous solubility for hard spheres in an associating lattice gas model
title_fullStr Structure and anomalous solubility for hard spheres in an associating lattice gas model
title_full_unstemmed Structure and anomalous solubility for hard spheres in an associating lattice gas model
title_sort Structure and anomalous solubility for hard spheres in an associating lattice gas model
author Szortyka, Marcia Martins
author_facet Szortyka, Marcia Martins
Girardi, Mauricio
Henriques, Vera Bohomoletz
Barbosa, Marcia Cristina Bernardes
author_role author
author2 Girardi, Mauricio
Henriques, Vera Bohomoletz
Barbosa, Marcia Cristina Bernardes
author2_role author
author
author
dc.contributor.author.fl_str_mv Szortyka, Marcia Martins
Girardi, Mauricio
Henriques, Vera Bohomoletz
Barbosa, Marcia Cristina Bernardes
dc.subject.por.fl_str_mv Potencial químico
Aproximação de aglomerado
Solubilidade
Gás de rede
Estrutura líqüida
Método de Monte Carlo
Diagramas de fase
Água
topic Potencial químico
Aproximação de aglomerado
Solubilidade
Gás de rede
Estrutura líqüida
Método de Monte Carlo
Diagramas de fase
Água
description In this paper we investigate the solubility of a hard-sphere gas in a solvent modeled as an associating lattice gas. The solution phase diagram for solute at 5% is compared with the phase diagram of the original solute free model. Model properties are investigated both through Monte Carlo simulations and a cluster approximation. The model solubility is computed via simulations and is shown to exhibit a minimum as a function of temperature. The line of minimum solubility (TmS) coincides with the line of maximum density (TMD) for different solvent chemical potentials, in accordance with the literature on continuous realistic models and on the “cavity” picture.
publishDate 2012
dc.date.issued.fl_str_mv 2012
dc.date.accessioned.fl_str_mv 2020-01-30T04:09:09Z
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/10183/205065
dc.identifier.issn.pt_BR.fl_str_mv 0021-9606
dc.identifier.nrb.pt_BR.fl_str_mv 000867615
identifier_str_mv 0021-9606
000867615
url http://hdl.handle.net/10183/205065
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. 137, no. 6 (Aug. 2012), 064905, 7 p.
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eu_rights_str_mv openAccess
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instname_str Universidade Federal do Rio Grande do Sul (UFRGS)
instacron_str UFRGS
institution UFRGS
reponame_str Repositório Institucional da UFRGS
collection Repositório Institucional da UFRGS
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