Simulations of ionic liquids confined by metal electrodes using periodic Green functions

Detalhes bibliográficos
Autor(a) principal: Girotto, Matheus
Data de Publicação: 2017
Outros Autores: Santos, Alexandre Pereira dos, Levin, Yan
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Institucional da UFRGS
Texto Completo: http://hdl.handle.net/10183/181582
Resumo: We present an efficient method for simulating Coulomb systems confined by metal electrodes. The approach relies on Green function techniques to obtain the electrostatic potential for an infinite periodically replicated system. This avoids the use of image charges or an explicit calculation of the induced surface charge, both of which dramatically slows down the simulations. To demonstrate the utility of the new method, we use it to obtain the ionic density profiles and the differential capacitances, which are of great practical and theoretical interest, for a lattice model of an ionic liquid.
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spelling Girotto, MatheusSantos, Alexandre Pereira dosLevin, Yan2018-09-01T02:55:00Z20170021-9606http://hdl.handle.net/10183/181582001070183We present an efficient method for simulating Coulomb systems confined by metal electrodes. The approach relies on Green function techniques to obtain the electrostatic potential for an infinite periodically replicated system. This avoids the use of image charges or an explicit calculation of the induced surface charge, both of which dramatically slows down the simulations. To demonstrate the utility of the new method, we use it to obtain the ionic density profiles and the differential capacitances, which are of great practical and theoretical interest, for a lattice model of an ionic liquid.application/pdfengThe journal of chemical physics. New York. Vol. 147, no. 7 (Aug. 2017), 074109, 5 p.Funcoes de greenEletrostáticaLíquidos iônicosSimulations of ionic liquids confined by metal electrodes 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:UFRGSORIGINAL001070183.pdfTexto completo (inglês)application/pdf324488http://www.lume.ufrgs.br/bitstream/10183/181582/1/001070183.pdf2b5aeb1dde98178958566e1894685735MD51TEXT001070183.pdf.txt001070183.pdf.txtExtracted Texttext/plain21732http://www.lume.ufrgs.br/bitstream/10183/181582/2/001070183.pdf.txtbf474b73c5a527bc960ad51557e882efMD52THUMBNAIL001070183.pdf.jpg001070183.pdf.jpgGenerated Thumbnailimage/jpeg1756http://www.lume.ufrgs.br/bitstream/10183/181582/3/001070183.pdf.jpg7c95309eade18504d76edc0415045588MD5310183/1815822023-06-08 03:32:10.805331oai:www.lume.ufrgs.br:10183/181582Repositório de PublicaçõesPUBhttps://lume.ufrgs.br/oai/requestopendoar:2023-06-08T06:32:10Repositório Institucional da UFRGS - Universidade Federal do Rio Grande do Sul (UFRGS)false
dc.title.pt_BR.fl_str_mv Simulations of ionic liquids confined by metal electrodes using periodic Green functions
title Simulations of ionic liquids confined by metal electrodes using periodic Green functions
spellingShingle Simulations of ionic liquids confined by metal electrodes using periodic Green functions
Girotto, Matheus
Funcoes de green
Eletrostática
Líquidos iônicos
title_short Simulations of ionic liquids confined by metal electrodes using periodic Green functions
title_full Simulations of ionic liquids confined by metal electrodes using periodic Green functions
title_fullStr Simulations of ionic liquids confined by metal electrodes using periodic Green functions
title_full_unstemmed Simulations of ionic liquids confined by metal electrodes using periodic Green functions
title_sort Simulations of ionic liquids confined by metal electrodes using periodic Green functions
author Girotto, Matheus
author_facet Girotto, Matheus
Santos, Alexandre Pereira dos
Levin, Yan
author_role author
author2 Santos, Alexandre Pereira dos
Levin, Yan
author2_role author
author
dc.contributor.author.fl_str_mv Girotto, Matheus
Santos, Alexandre Pereira dos
Levin, Yan
dc.subject.por.fl_str_mv Funcoes de green
Eletrostática
Líquidos iônicos
topic Funcoes de green
Eletrostática
Líquidos iônicos
description We present an efficient method for simulating Coulomb systems confined by metal electrodes. The approach relies on Green function techniques to obtain the electrostatic potential for an infinite periodically replicated system. This avoids the use of image charges or an explicit calculation of the induced surface charge, both of which dramatically slows down the simulations. To demonstrate the utility of the new method, we use it to obtain the ionic density profiles and the differential capacitances, which are of great practical and theoretical interest, for a lattice model of an ionic liquid.
publishDate 2017
dc.date.issued.fl_str_mv 2017
dc.date.accessioned.fl_str_mv 2018-09-01T02:55:00Z
dc.type.driver.fl_str_mv Estrangeiro
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dc.identifier.uri.fl_str_mv http://hdl.handle.net/10183/181582
dc.identifier.issn.pt_BR.fl_str_mv 0021-9606
dc.identifier.nrb.pt_BR.fl_str_mv 001070183
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url http://hdl.handle.net/10183/181582
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. 7 (Aug. 2017), 074109, 5 p.
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