Simulations of Coulomb systems confined by polarizable surfaces using periodic Green functions

Detalhes bibliográficos
Autor(a) principal: Santos, Alexandre Pereira dos
Data de Publicação: 2017
Outros Autores: Girotto, Matheus, Levin, Yan
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Institucional da UFRGS
Texto Completo: http://hdl.handle.net/10183/187946
Resumo: We present an efficient approach for simulating Coulomb systems confined by planar polarizable surfaces. The method is based on the solution of the Poisson equation using periodic Green functions. It is shown that the electrostatic energy arising from the surface polarization can be decoupled from the energy due to the direct Coulomb interaction between the ions. This allows us to combine an efficient Ewald summation method, or any other fast method for summing over the replicas, with the polarization contribution calculated using Green function techniques.We apply the method to calculate density profiles of ions confined between the charged dielectric and metal surfaces.
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spelling Santos, Alexandre Pereira dosGirotto, MatheusLevin, Yan2019-01-19T02:34:07Z20170021-9606http://hdl.handle.net/10183/187946001055207We present an efficient approach for simulating Coulomb systems confined by planar polarizable surfaces. The method is based on the solution of the Poisson equation using periodic Green functions. It is shown that the electrostatic energy arising from the surface polarization can be decoupled from the energy due to the direct Coulomb interaction between the ions. This allows us to combine an efficient Ewald summation method, or any other fast method for summing over the replicas, with the polarization contribution calculated using Green function techniques.We apply the method to calculate density profiles of ions confined between the charged dielectric and metal surfaces.application/pdfengThe journal of chemical physics. New York. Vol. 147, no. 18 (Nov. 2017), 184105, 7 p.Funcoes de greenEletrostáticaSimulations of Coulomb systems confined by polarizable surfaces using periodic Green functionsEstrangeiroinfo: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:UFRGSTEXT001055207.pdf.txt001055207.pdf.txtExtracted Texttext/plain36303http://www.lume.ufrgs.br/bitstream/10183/187946/2/001055207.pdf.txtd4452ad1b5fa83f7f7bb91af8df953efMD52ORIGINAL001055207.pdfTexto completo (inglês)application/pdf542047http://www.lume.ufrgs.br/bitstream/10183/187946/1/001055207.pdff625adaa5baa37807cae89b03cef9cf9MD5110183/1879462023-06-08 03:33:31.971148oai:www.lume.ufrgs.br:10183/187946Repositório de PublicaçõesPUBhttps://lume.ufrgs.br/oai/requestopendoar:2023-06-08T06:33:31Repositório Institucional da UFRGS - Universidade Federal do Rio Grande do Sul (UFRGS)false
dc.title.pt_BR.fl_str_mv Simulations of Coulomb systems confined by polarizable surfaces using periodic Green functions
title Simulations of Coulomb systems confined by polarizable surfaces using periodic Green functions
spellingShingle Simulations of Coulomb systems confined by polarizable surfaces using periodic Green functions
Santos, Alexandre Pereira dos
Funcoes de green
Eletrostática
title_short Simulations of Coulomb systems confined by polarizable surfaces using periodic Green functions
title_full Simulations of Coulomb systems confined by polarizable surfaces using periodic Green functions
title_fullStr Simulations of Coulomb systems confined by polarizable surfaces using periodic Green functions
title_full_unstemmed Simulations of Coulomb systems confined by polarizable surfaces using periodic Green functions
title_sort Simulations of Coulomb systems confined by polarizable surfaces using periodic Green functions
author Santos, Alexandre Pereira dos
author_facet Santos, Alexandre Pereira dos
Girotto, Matheus
Levin, Yan
author_role author
author2 Girotto, Matheus
Levin, Yan
author2_role author
author
dc.contributor.author.fl_str_mv Santos, Alexandre Pereira dos
Girotto, Matheus
Levin, Yan
dc.subject.por.fl_str_mv Funcoes de green
Eletrostática
topic Funcoes de green
Eletrostática
description We present an efficient approach for simulating Coulomb systems confined by planar polarizable surfaces. The method is based on the solution of the Poisson equation using periodic Green functions. It is shown that the electrostatic energy arising from the surface polarization can be decoupled from the energy due to the direct Coulomb interaction between the ions. This allows us to combine an efficient Ewald summation method, or any other fast method for summing over the replicas, with the polarization contribution calculated using Green function techniques.We apply the method to calculate density profiles of ions confined between the charged dielectric and metal surfaces.
publishDate 2017
dc.date.issued.fl_str_mv 2017
dc.date.accessioned.fl_str_mv 2019-01-19T02:34:07Z
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/10183/187946
dc.identifier.issn.pt_BR.fl_str_mv 0021-9606
dc.identifier.nrb.pt_BR.fl_str_mv 001055207
identifier_str_mv 0021-9606
001055207
url http://hdl.handle.net/10183/187946
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. 18 (Nov. 2017), 184105, 7 p.
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eu_rights_str_mv openAccess
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instacron_str UFRGS
institution UFRGS
reponame_str Repositório Institucional da UFRGS
collection Repositório Institucional da UFRGS
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