Widom insertion method in simulations with Ewald summation

Detalhes bibliográficos
Autor(a) principal: Bakhshandeh, Amin
Data de Publicação: 2022
Outros Autores: Levin, Yan
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Institucional da UFRGS
Texto Completo: http://hdl.handle.net/10183/272216
Resumo: We discuss the application of the Widom insertion method for calculation of the chemical potential of individual ions in computer simulations with Ewald summation. Two approaches are considered. In the first approach, an individual ion is inserted into a periodically replicated overall charge neutral system representing an electrolyte solution. In the second approach, an inserted ion is also periodically replicated, leading to the violation of the overall charge neutrality. This requires the introduction of an additional neutralizing background. We find that the second approach leads to a much better agreement with the results of grand canonical Monte Carlo simulation for the total chemical potential of a neutral ionic cluster.
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spelling Bakhshandeh, AminLevin, Yan2024-02-27T04:58:04Z20220021-9606http://hdl.handle.net/10183/272216001147812We discuss the application of the Widom insertion method for calculation of the chemical potential of individual ions in computer simulations with Ewald summation. Two approaches are considered. In the first approach, an individual ion is inserted into a periodically replicated overall charge neutral system representing an electrolyte solution. In the second approach, an inserted ion is also periodically replicated, leading to the violation of the overall charge neutrality. This requires the introduction of an additional neutralizing background. We find that the second approach leads to a much better agreement with the results of grand canonical Monte Carlo simulation for the total chemical potential of a neutral ionic cluster.application/pdfengThe journal of chemical physics. New York. Vol. 156, no. 13 (Apr. 2022), 134110, 9 p.Somatório de EwaldPotencial químicoMétodo de Monte CarloWidom insertion method in simulations with Ewald summationEstrangeiroinfo: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:UFRGSTEXT001147812.pdf.txt001147812.pdf.txtExtracted Texttext/plain40726http://www.lume.ufrgs.br/bitstream/10183/272216/2/001147812.pdf.txtd1b6cf075f287a030fc155538e950705MD52ORIGINAL001147812.pdfTexto completo (inglês)application/pdf5001689http://www.lume.ufrgs.br/bitstream/10183/272216/1/001147812.pdf2a169591b40b4ffef77c1a6bed90b14cMD5110183/2722162024-02-28 05:03:11.996832oai:www.lume.ufrgs.br:10183/272216Repositório de PublicaçõesPUBhttps://lume.ufrgs.br/oai/requestopendoar:2024-02-28T08:03:11Repositório Institucional da UFRGS - Universidade Federal do Rio Grande do Sul (UFRGS)false
dc.title.pt_BR.fl_str_mv Widom insertion method in simulations with Ewald summation
title Widom insertion method in simulations with Ewald summation
spellingShingle Widom insertion method in simulations with Ewald summation
Bakhshandeh, Amin
Somatório de Ewald
Potencial químico
Método de Monte Carlo
title_short Widom insertion method in simulations with Ewald summation
title_full Widom insertion method in simulations with Ewald summation
title_fullStr Widom insertion method in simulations with Ewald summation
title_full_unstemmed Widom insertion method in simulations with Ewald summation
title_sort Widom insertion method in simulations with Ewald summation
author Bakhshandeh, Amin
author_facet Bakhshandeh, Amin
Levin, Yan
author_role author
author2 Levin, Yan
author2_role author
dc.contributor.author.fl_str_mv Bakhshandeh, Amin
Levin, Yan
dc.subject.por.fl_str_mv Somatório de Ewald
Potencial químico
Método de Monte Carlo
topic Somatório de Ewald
Potencial químico
Método de Monte Carlo
description We discuss the application of the Widom insertion method for calculation of the chemical potential of individual ions in computer simulations with Ewald summation. Two approaches are considered. In the first approach, an individual ion is inserted into a periodically replicated overall charge neutral system representing an electrolyte solution. In the second approach, an inserted ion is also periodically replicated, leading to the violation of the overall charge neutrality. This requires the introduction of an additional neutralizing background. We find that the second approach leads to a much better agreement with the results of grand canonical Monte Carlo simulation for the total chemical potential of a neutral ionic cluster.
publishDate 2022
dc.date.issued.fl_str_mv 2022
dc.date.accessioned.fl_str_mv 2024-02-27T04:58:04Z
dc.type.driver.fl_str_mv Estrangeiro
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dc.identifier.issn.pt_BR.fl_str_mv 0021-9606
dc.identifier.nrb.pt_BR.fl_str_mv 001147812
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dc.language.iso.fl_str_mv eng
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dc.relation.ispartof.pt_BR.fl_str_mv The journal of chemical physics. New York. Vol. 156, no. 13 (Apr. 2022), 134110, 9 p.
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