Radial Distribution Function for a Hard Sphere Liquid: A Modified Percus-Yevick and Hypernetted-Chain Closure Relations
Autor(a) principal: | |
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Data de Publicação: | 2021 |
Outros Autores: | |
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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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 |
format |
article |
status_str |
publishedVersion |
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 |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
text/html |
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) instacron:SBQ |
instname_str |
Sociedade Brasileira de Química (SBQ) |
instacron_str |
SBQ |
institution |
SBQ |
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) |
repository.mail.fl_str_mv |
||office@jbcs.sbq.org.br |
_version_ |
1750318184493219840 |