Screening of spherical colloids beyond mean field : a local density functional approach

Detalhes bibliográficos
Autor(a) principal: Barbosa, Marcia Cristina Bernardes
Data de Publicação: 2004
Outros Autores: Deserno, Markus, Holm, Christian, Messina, Rene
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Institucional da UFRGS
Texto Completo: http://hdl.handle.net/10183/101609
Resumo: We study the counterion distribution around a spherical macroion and its osmotic pressure in the framework of the recently developed Debye-Hückel-hole-cavity (DHHC) theory. This is a local density functional approach which incorporates correlations into Poisson-Boltzmann theory by adding a free energy correction based on the one-component plasma. We compare the predictions for ion distribution and osmotic pressure obtained by the full theory and by its zero temperature limit with Monte Carlo simulations. They agree excellently for weakly developed correlations and give the correct trend for stronger ones. In all investigated cases the DHHC theory and its computationally simpler zero temperature limit yield better results than the Poisson-Boltzmann theory.
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spelling Barbosa, Marcia Cristina BernardesDeserno, MarkusHolm, ChristianMessina, Rene2014-08-22T02:11:05Z20041539-3755http://hdl.handle.net/10183/101609000513248We study the counterion distribution around a spherical macroion and its osmotic pressure in the framework of the recently developed Debye-Hückel-hole-cavity (DHHC) theory. This is a local density functional approach which incorporates correlations into Poisson-Boltzmann theory by adding a free energy correction based on the one-component plasma. We compare the predictions for ion distribution and osmotic pressure obtained by the full theory and by its zero temperature limit with Monte Carlo simulations. They agree excellently for weakly developed correlations and give the correct trend for stronger ones. In all investigated cases the DHHC theory and its computationally simpler zero temperature limit yield better results than the Poisson-Boltzmann theory.application/pdfengPhysical review. E, Statistical, nonlinear, and soft matter physics. Vol. 69, no. 5 (May 2004), 051401, 9 p.Equação de BoltzmannColóidesTeoria de debye-huckelMétodo de Monte CarloEletroquímicaProcessos estocásticosTroca iônicaOsmoseScreening of spherical colloids beyond mean field : a local density functional approachEstrangeiroinfo: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:UFRGSORIGINAL000513248.pdf000513248.pdfTexto completo (inglês)application/pdf95986http://www.lume.ufrgs.br/bitstream/10183/101609/1/000513248.pdf9d71aa2884f56283ba9585f3ebb2f0afMD51TEXT000513248.pdf.txt000513248.pdf.txtExtracted Texttext/plain43103http://www.lume.ufrgs.br/bitstream/10183/101609/2/000513248.pdf.txtecea38f85888678751ac7ffcde2ad335MD52THUMBNAIL000513248.pdf.jpg000513248.pdf.jpgGenerated Thumbnailimage/jpeg1916http://www.lume.ufrgs.br/bitstream/10183/101609/3/000513248.pdf.jpg3c5a058e190314ac16d51c1d9c6d1b18MD5310183/1016092024-02-07 05:59:32.989954oai:www.lume.ufrgs.br:10183/101609Repositório de PublicaçõesPUBhttps://lume.ufrgs.br/oai/requestopendoar:2024-02-07T07:59:32Repositório Institucional da UFRGS - Universidade Federal do Rio Grande do Sul (UFRGS)false
dc.title.pt_BR.fl_str_mv Screening of spherical colloids beyond mean field : a local density functional approach
title Screening of spherical colloids beyond mean field : a local density functional approach
spellingShingle Screening of spherical colloids beyond mean field : a local density functional approach
Barbosa, Marcia Cristina Bernardes
Equação de Boltzmann
Colóides
Teoria de debye-huckel
Método de Monte Carlo
Eletroquímica
Processos estocásticos
Troca iônica
Osmose
title_short Screening of spherical colloids beyond mean field : a local density functional approach
title_full Screening of spherical colloids beyond mean field : a local density functional approach
title_fullStr Screening of spherical colloids beyond mean field : a local density functional approach
title_full_unstemmed Screening of spherical colloids beyond mean field : a local density functional approach
title_sort Screening of spherical colloids beyond mean field : a local density functional approach
author Barbosa, Marcia Cristina Bernardes
author_facet Barbosa, Marcia Cristina Bernardes
Deserno, Markus
Holm, Christian
Messina, Rene
author_role author
author2 Deserno, Markus
Holm, Christian
Messina, Rene
author2_role author
author
author
dc.contributor.author.fl_str_mv Barbosa, Marcia Cristina Bernardes
Deserno, Markus
Holm, Christian
Messina, Rene
dc.subject.por.fl_str_mv Equação de Boltzmann
Colóides
Teoria de debye-huckel
Método de Monte Carlo
Eletroquímica
Processos estocásticos
Troca iônica
Osmose
topic Equação de Boltzmann
Colóides
Teoria de debye-huckel
Método de Monte Carlo
Eletroquímica
Processos estocásticos
Troca iônica
Osmose
description We study the counterion distribution around a spherical macroion and its osmotic pressure in the framework of the recently developed Debye-Hückel-hole-cavity (DHHC) theory. This is a local density functional approach which incorporates correlations into Poisson-Boltzmann theory by adding a free energy correction based on the one-component plasma. We compare the predictions for ion distribution and osmotic pressure obtained by the full theory and by its zero temperature limit with Monte Carlo simulations. They agree excellently for weakly developed correlations and give the correct trend for stronger ones. In all investigated cases the DHHC theory and its computationally simpler zero temperature limit yield better results than the Poisson-Boltzmann theory.
publishDate 2004
dc.date.issued.fl_str_mv 2004
dc.date.accessioned.fl_str_mv 2014-08-22T02:11:05Z
dc.type.driver.fl_str_mv Estrangeiro
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dc.identifier.uri.fl_str_mv http://hdl.handle.net/10183/101609
dc.identifier.issn.pt_BR.fl_str_mv 1539-3755
dc.identifier.nrb.pt_BR.fl_str_mv 000513248
identifier_str_mv 1539-3755
000513248
url http://hdl.handle.net/10183/101609
dc.language.iso.fl_str_mv eng
language eng
dc.relation.ispartof.pt_BR.fl_str_mv Physical review. E, Statistical, nonlinear, and soft matter physics. Vol. 69, no. 5 (May 2004), 051401, 9 p.
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