Radial Distribution Function for a Hard Sphere Liquid: A Modified Percus-Yevick and Hypernetted-Chain Closure Relations

Detalhes bibliográficos
Autor(a) principal: Carvalho,Felipe S
Data de Publicação: 2021
Outros Autores: Braga,João Pedro
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Journal of the Brazilian Chemical Society (Online)
Texto Completo: http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532021001202257
Resumo: Establishment of the radial distribution function by solving the Ornstein-Zernike equation is still an important problem, even more than a hundred years after the original paper publication. New strategies and approximations are common in the literature. A crucial step in this process consists in defining a closure relation which retrieves correlation functions in agreement with experiments or molecular simulations. In this paper, the functional Taylor expansion, as proposed by J. K. Percus, is applied to introduce two new closure relations: one that modifies the Percus Yevick closure relation and another one modifying the Hypernetted-Chain approximation. These new approximations will be applied to a hard sphere system. An improvement for the radial distribution function is observed in both cases. For some densities a greater accuracy, by a factor of five times compared to the original approximations, was obtained.
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spelling Radial Distribution Function for a Hard Sphere Liquid: A Modified Percus-Yevick and Hypernetted-Chain Closure RelationsOrnstein-Zernike equationcorrelation functionsfunctional Taylor expansionhard sphere systemEstablishment of the radial distribution function by solving the Ornstein-Zernike equation is still an important problem, even more than a hundred years after the original paper publication. New strategies and approximations are common in the literature. A crucial step in this process consists in defining a closure relation which retrieves correlation functions in agreement with experiments or molecular simulations. In this paper, the functional Taylor expansion, as proposed by J. K. Percus, is applied to introduce two new closure relations: one that modifies the Percus Yevick closure relation and another one modifying the Hypernetted-Chain approximation. These new approximations will be applied to a hard sphere system. An improvement for the radial distribution function is observed in both cases. For some densities a greater accuracy, by a factor of five times compared to the original approximations, was obtained.Sociedade Brasileira de Química2021-12-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532021001202257Journal of the Brazilian Chemical Society v.32 n.12 2021reponame:Journal of the Brazilian Chemical Society (Online)instname:Sociedade Brasileira de Química (SBQ)instacron:SBQ10.21577/0103-5053.20210117info:eu-repo/semantics/openAccessCarvalho,Felipe SBraga,João Pedroeng2021-11-24T00:00:00Zoai:scielo:S0103-50532021001202257Revistahttp://jbcs.sbq.org.brONGhttps://old.scielo.br/oai/scielo-oai.php||office@jbcs.sbq.org.br1678-47900103-5053opendoar:2021-11-24T00:00Journal of the Brazilian Chemical Society (Online) - Sociedade Brasileira de Química (SBQ)false
dc.title.none.fl_str_mv Radial Distribution Function for a Hard Sphere Liquid: A Modified Percus-Yevick and Hypernetted-Chain Closure Relations
title Radial Distribution Function for a Hard Sphere Liquid: A Modified Percus-Yevick and Hypernetted-Chain Closure Relations
spellingShingle Radial Distribution Function for a Hard Sphere Liquid: A Modified Percus-Yevick and Hypernetted-Chain Closure Relations
Carvalho,Felipe S
Ornstein-Zernike equation
correlation functions
functional Taylor expansion
hard sphere system
title_short Radial Distribution Function for a Hard Sphere Liquid: A Modified Percus-Yevick and Hypernetted-Chain Closure Relations
title_full Radial Distribution Function for a Hard Sphere Liquid: A Modified Percus-Yevick and Hypernetted-Chain Closure Relations
title_fullStr Radial Distribution Function for a Hard Sphere Liquid: A Modified Percus-Yevick and Hypernetted-Chain Closure Relations
title_full_unstemmed Radial Distribution Function for a Hard Sphere Liquid: A Modified Percus-Yevick and Hypernetted-Chain Closure Relations
title_sort Radial Distribution Function for a Hard Sphere Liquid: A Modified Percus-Yevick and Hypernetted-Chain Closure Relations
author Carvalho,Felipe S
author_facet Carvalho,Felipe S
Braga,João Pedro
author_role author
author2 Braga,João Pedro
author2_role author
dc.contributor.author.fl_str_mv Carvalho,Felipe S
Braga,João Pedro
dc.subject.por.fl_str_mv Ornstein-Zernike equation
correlation functions
functional Taylor expansion
hard sphere system
topic Ornstein-Zernike equation
correlation functions
functional Taylor expansion
hard sphere system
description Establishment of the radial distribution function by solving the Ornstein-Zernike equation is still an important problem, even more than a hundred years after the original paper publication. New strategies and approximations are common in the literature. A crucial step in this process consists in defining a closure relation which retrieves correlation functions in agreement with experiments or molecular simulations. In this paper, the functional Taylor expansion, as proposed by J. K. Percus, is applied to introduce two new closure relations: one that modifies the Percus Yevick closure relation and another one modifying the Hypernetted-Chain approximation. These new approximations will be applied to a hard sphere system. An improvement for the radial distribution function is observed in both cases. For some densities a greater accuracy, by a factor of five times compared to the original approximations, was obtained.
publishDate 2021
dc.date.none.fl_str_mv 2021-12-01
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
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dc.identifier.uri.fl_str_mv http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532021001202257
url http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532021001202257
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 10.21577/0103-5053.20210117
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
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dc.publisher.none.fl_str_mv Sociedade Brasileira de Química
publisher.none.fl_str_mv Sociedade Brasileira de Química
dc.source.none.fl_str_mv Journal of the Brazilian Chemical Society v.32 n.12 2021
reponame:Journal of the Brazilian Chemical Society (Online)
instname:Sociedade Brasileira de Química (SBQ)
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instname_str Sociedade Brasileira de Química (SBQ)
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reponame_str Journal of the Brazilian Chemical Society (Online)
collection Journal of the Brazilian Chemical Society (Online)
repository.name.fl_str_mv Journal of the Brazilian Chemical Society (Online) - Sociedade Brasileira de Química (SBQ)
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