Effect of dielectric discontinuity on a spherical polyelectrolyte brush

Detalhes bibliográficos
Autor(a) principal: Tergolina, Vinicius Beltram
Data de Publicação: 2017
Outros Autores: Santos, Alexandre Pereira dos
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Institucional da UFRGS
Texto Completo: http://hdl.handle.net/10183/184766
Resumo: In this paper we perform molecular dynamics simulations of a spherical polyelectrolyte brush and counterions in a salt-free medium. The dielectric discontinuity on the grafted nanoparticle surface is taken into account by the method of image charges. Properties of the polyelectrolyte brush are obtained for different parameters, including valency of the counterions, radius of the nanoparticle, and the brush total charge. The monovalent counterions density profiles are obtained and compared with a simple mean-field theoretical approach. The theory allows us to obtain osmotic properties of the system.
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spelling Tergolina, Vinicius BeltramSantos, Alexandre Pereira dos2018-11-17T03:12:06Z20170021-9606http://hdl.handle.net/10183/184766001070182In this paper we perform molecular dynamics simulations of a spherical polyelectrolyte brush and counterions in a salt-free medium. The dielectric discontinuity on the grafted nanoparticle surface is taken into account by the method of image charges. Properties of the polyelectrolyte brush are obtained for different parameters, including valency of the counterions, radius of the nanoparticle, and the brush total charge. The monovalent counterions density profiles are obtained and compared with a simple mean-field theoretical approach. The theory allows us to obtain osmotic properties of the system.application/pdfengThe journal of chemical physics. New York. Vol. 147, no. 11 (Sept. 2017), 114103, 6 p.Dinâmica molecularEquação de Poisson-BoltzmannNanopartículasPolieletrólitosEffect of dielectric discontinuity on a spherical polyelectrolyte brushEstrangeiroinfo: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:UFRGSTEXT001070182.pdf.txt001070182.pdf.txtExtracted Texttext/plain29776http://www.lume.ufrgs.br/bitstream/10183/184766/2/001070182.pdf.txt1d577b9987772cdbdb1a2c78d857db77MD52ORIGINAL001070182.pdfTexto completo (inglês)application/pdf905992http://www.lume.ufrgs.br/bitstream/10183/184766/1/001070182.pdf62a2c67d5dfb12841519f79e88638260MD5110183/1847662023-06-08 03:33:52.996111oai:www.lume.ufrgs.br:10183/184766Repositório de PublicaçõesPUBhttps://lume.ufrgs.br/oai/requestopendoar:2023-06-08T06:33:52Repositório Institucional da UFRGS - Universidade Federal do Rio Grande do Sul (UFRGS)false
dc.title.pt_BR.fl_str_mv Effect of dielectric discontinuity on a spherical polyelectrolyte brush
title Effect of dielectric discontinuity on a spherical polyelectrolyte brush
spellingShingle Effect of dielectric discontinuity on a spherical polyelectrolyte brush
Tergolina, Vinicius Beltram
Dinâmica molecular
Equação de Poisson-Boltzmann
Nanopartículas
Polieletrólitos
title_short Effect of dielectric discontinuity on a spherical polyelectrolyte brush
title_full Effect of dielectric discontinuity on a spherical polyelectrolyte brush
title_fullStr Effect of dielectric discontinuity on a spherical polyelectrolyte brush
title_full_unstemmed Effect of dielectric discontinuity on a spherical polyelectrolyte brush
title_sort Effect of dielectric discontinuity on a spherical polyelectrolyte brush
author Tergolina, Vinicius Beltram
author_facet Tergolina, Vinicius Beltram
Santos, Alexandre Pereira dos
author_role author
author2 Santos, Alexandre Pereira dos
author2_role author
dc.contributor.author.fl_str_mv Tergolina, Vinicius Beltram
Santos, Alexandre Pereira dos
dc.subject.por.fl_str_mv Dinâmica molecular
Equação de Poisson-Boltzmann
Nanopartículas
Polieletrólitos
topic Dinâmica molecular
Equação de Poisson-Boltzmann
Nanopartículas
Polieletrólitos
description In this paper we perform molecular dynamics simulations of a spherical polyelectrolyte brush and counterions in a salt-free medium. The dielectric discontinuity on the grafted nanoparticle surface is taken into account by the method of image charges. Properties of the polyelectrolyte brush are obtained for different parameters, including valency of the counterions, radius of the nanoparticle, and the brush total charge. The monovalent counterions density profiles are obtained and compared with a simple mean-field theoretical approach. The theory allows us to obtain osmotic properties of the system.
publishDate 2017
dc.date.issued.fl_str_mv 2017
dc.date.accessioned.fl_str_mv 2018-11-17T03:12:06Z
dc.type.driver.fl_str_mv Estrangeiro
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dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
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dc.identifier.uri.fl_str_mv http://hdl.handle.net/10183/184766
dc.identifier.issn.pt_BR.fl_str_mv 0021-9606
dc.identifier.nrb.pt_BR.fl_str_mv 001070182
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url http://hdl.handle.net/10183/184766
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. 147, no. 11 (Sept. 2017), 114103, 6 p.
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eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
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institution UFRGS
reponame_str Repositório Institucional da UFRGS
collection Repositório Institucional da UFRGS
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