Simulations of electrolyte between charged metal surfaces
Autor(a) principal: | |
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Data de Publicação: | 2020 |
Outros Autores: | , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Institucional da UFRGS |
Texto Completo: | http://hdl.handle.net/10183/241174 |
Resumo: | We present a new method for simulating ungrounded charged metal slabs inside an electrolyte solution. The ions are free to move between the interior and exterior regions of the slab–electrolyte system. This leads to polarization of both sides of each slab, with a distinct surface charge induced on each surface. Our simulation method is based on the exact solution of the Poisson equation using periodic Green functions. To efficiently perform the calculations, we decouple the electrostatic energy due to surface polarization from that of purely Coulomb interaction between the ions. This allows us to combine a fast 3D Ewald summation technique with an equally fast calculation of polarization. As a demonstration of the method, we calculate ionic density profiles inside an electrolyte solution and explore charge neutrality violation in between charged metal slabs. |
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Malossi, Rodrigo MórGirotto, MatheusSantos, Alexandre Pereira dosLevin, Yan2022-06-25T05:07:29Z20200021-9606http://hdl.handle.net/10183/241174001143053We present a new method for simulating ungrounded charged metal slabs inside an electrolyte solution. The ions are free to move between the interior and exterior regions of the slab–electrolyte system. This leads to polarization of both sides of each slab, with a distinct surface charge induced on each surface. Our simulation method is based on the exact solution of the Poisson equation using periodic Green functions. To efficiently perform the calculations, we decouple the electrostatic energy due to surface polarization from that of purely Coulomb interaction between the ions. This allows us to combine a fast 3D Ewald summation technique with an equally fast calculation of polarization. As a demonstration of the method, we calculate ionic density profiles inside an electrolyte solution and explore charge neutrality violation in between charged metal slabs.application/pdfengThe journal of chemical physics. New York. Vol. 153, no. 4 (July 2020), 044121, 8 p.Funcoes de greenEletrostáticaLíquidos iônicosSimulations of electrolyte between charged metal surfacesEstrangeiroinfo: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:UFRGSTEXT001143053.pdf.txt001143053.pdf.txtExtracted Texttext/plain32515http://www.lume.ufrgs.br/bitstream/10183/241174/2/001143053.pdf.txtdd98c8197435fcd4119f07756ffead75MD52ORIGINAL001143053.pdfTexto completo (inglês)application/pdf1438651http://www.lume.ufrgs.br/bitstream/10183/241174/1/001143053.pdfd6fae774863fc0de1b036d7937efe831MD5110183/2411742023-06-08 03:33:43.357656oai:www.lume.ufrgs.br:10183/241174Repositório de PublicaçõesPUBhttps://lume.ufrgs.br/oai/requestopendoar:2023-06-08T06:33:43Repositório Institucional da UFRGS - Universidade Federal do Rio Grande do Sul (UFRGS)false |
dc.title.pt_BR.fl_str_mv |
Simulations of electrolyte between charged metal surfaces |
title |
Simulations of electrolyte between charged metal surfaces |
spellingShingle |
Simulations of electrolyte between charged metal surfaces Malossi, Rodrigo Mór Funcoes de green Eletrostática Líquidos iônicos |
title_short |
Simulations of electrolyte between charged metal surfaces |
title_full |
Simulations of electrolyte between charged metal surfaces |
title_fullStr |
Simulations of electrolyte between charged metal surfaces |
title_full_unstemmed |
Simulations of electrolyte between charged metal surfaces |
title_sort |
Simulations of electrolyte between charged metal surfaces |
author |
Malossi, Rodrigo Mór |
author_facet |
Malossi, Rodrigo Mór Girotto, Matheus Santos, Alexandre Pereira dos Levin, Yan |
author_role |
author |
author2 |
Girotto, Matheus Santos, Alexandre Pereira dos Levin, Yan |
author2_role |
author author author |
dc.contributor.author.fl_str_mv |
Malossi, Rodrigo Mór 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 a new method for simulating ungrounded charged metal slabs inside an electrolyte solution. The ions are free to move between the interior and exterior regions of the slab–electrolyte system. This leads to polarization of both sides of each slab, with a distinct surface charge induced on each surface. Our simulation method is based on the exact solution of the Poisson equation using periodic Green functions. To efficiently perform the calculations, we decouple the electrostatic energy due to surface polarization from that of purely Coulomb interaction between the ions. This allows us to combine a fast 3D Ewald summation technique with an equally fast calculation of polarization. As a demonstration of the method, we calculate ionic density profiles inside an electrolyte solution and explore charge neutrality violation in between charged metal slabs. |
publishDate |
2020 |
dc.date.issued.fl_str_mv |
2020 |
dc.date.accessioned.fl_str_mv |
2022-06-25T05:07:29Z |
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/10183/241174 |
dc.identifier.issn.pt_BR.fl_str_mv |
0021-9606 |
dc.identifier.nrb.pt_BR.fl_str_mv |
001143053 |
identifier_str_mv |
0021-9606 001143053 |
url |
http://hdl.handle.net/10183/241174 |
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. 153, no. 4 (July 2020), 044121, 8 p. |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
application/pdf |
dc.source.none.fl_str_mv |
reponame:Repositório Institucional da UFRGS instname:Universidade Federal do Rio Grande do Sul (UFRGS) instacron:UFRGS |
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UFRGS |
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Repositório Institucional da UFRGS |
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Repositório Institucional da UFRGS |
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