Monte Carlo thermodynamic and structural properties of the TIP4P water model: dependence on the computational conditions

Detalhes bibliográficos
Autor(a) principal: Cordeiro, João Manuel Marques [UNESP]
Data de Publicação: 1998
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Institucional da UNESP
Texto Completo: http://dx.doi.org/10.1590/S0100-40421998000600004
http://hdl.handle.net/11449/10143
Resumo: Classical Monte Carlo simulations were carried out on the NPT ensemble at 25°C and 1 atm, aiming to investigate the ability of the TIP4P water model [Jorgensen, Chandrasekhar, Madura, Impey and Klein; J. Chem. Phys., 79 (1983) 926] to reproduce the newest structural picture of liquid water. The results were compared with recent neutron diffraction data [Soper; Bruni and Ricci; J. Chem. Phys., 106 (1997) 247]. The influence of the computational conditions on the thermodynamic and structural results obtained with this model was also analyzed. The findings were compared with the original ones from Jorgensen et al [above-cited reference plus Mol. Phys., 56 (1985) 1381]. It is notice that the thermodynamic results are dependent on the boundary conditions used, whereas the usual radial distribution functions g(O/O(r)) and g(O/H(r)) do not depend on them.
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spelling Monte Carlo thermodynamic and structural properties of the TIP4P water model: dependence on the computational conditionsMonte Carlo simulationTIP4P water modelradial distribution functionClassical Monte Carlo simulations were carried out on the NPT ensemble at 25°C and 1 atm, aiming to investigate the ability of the TIP4P water model [Jorgensen, Chandrasekhar, Madura, Impey and Klein; J. Chem. Phys., 79 (1983) 926] to reproduce the newest structural picture of liquid water. The results were compared with recent neutron diffraction data [Soper; Bruni and Ricci; J. Chem. Phys., 106 (1997) 247]. The influence of the computational conditions on the thermodynamic and structural results obtained with this model was also analyzed. The findings were compared with the original ones from Jorgensen et al [above-cited reference plus Mol. Phys., 56 (1985) 1381]. It is notice that the thermodynamic results are dependent on the boundary conditions used, whereas the usual radial distribution functions g(O/O(r)) and g(O/H(r)) do not depend on them.Universidade Estadual de São Paulo Faculdade de Engenharia de Ilha Solteira Departamento de Física e QuímicaSociedade Brasileira de QuímicaUniversidade Estadual Paulista (Unesp)Cordeiro, João Manuel Marques [UNESP]2014-05-20T13:29:55Z2014-05-20T13:29:55Z1998-11-01info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article698-701application/pdfhttp://dx.doi.org/10.1590/S0100-40421998000600004Química Nova. Sociedade Brasileira de Química, v. 21, n. 6, p. 698-701, 1998.0100-4042http://hdl.handle.net/11449/1014310.1590/S0100-40421998000600004S0100-40421998000600004S0100-40421998000600004.pdf5208396607953739SciELOreponame:Repositório Institucional da UNESPinstname:Universidade Estadual Paulista (UNESP)instacron:UNESPengQuímica Nova0.6460,255info:eu-repo/semantics/openAccess2024-07-10T14:07:48Zoai:repositorio.unesp.br:11449/10143Repositório InstitucionalPUBhttp://repositorio.unesp.br/oai/requestopendoar:29462024-08-05T20:11:22.486785Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)false
dc.title.none.fl_str_mv Monte Carlo thermodynamic and structural properties of the TIP4P water model: dependence on the computational conditions
title Monte Carlo thermodynamic and structural properties of the TIP4P water model: dependence on the computational conditions
spellingShingle Monte Carlo thermodynamic and structural properties of the TIP4P water model: dependence on the computational conditions
Cordeiro, João Manuel Marques [UNESP]
Monte Carlo simulation
TIP4P water model
radial distribution function
title_short Monte Carlo thermodynamic and structural properties of the TIP4P water model: dependence on the computational conditions
title_full Monte Carlo thermodynamic and structural properties of the TIP4P water model: dependence on the computational conditions
title_fullStr Monte Carlo thermodynamic and structural properties of the TIP4P water model: dependence on the computational conditions
title_full_unstemmed Monte Carlo thermodynamic and structural properties of the TIP4P water model: dependence on the computational conditions
title_sort Monte Carlo thermodynamic and structural properties of the TIP4P water model: dependence on the computational conditions
author Cordeiro, João Manuel Marques [UNESP]
author_facet Cordeiro, João Manuel Marques [UNESP]
author_role author
dc.contributor.none.fl_str_mv Universidade Estadual Paulista (Unesp)
dc.contributor.author.fl_str_mv Cordeiro, João Manuel Marques [UNESP]
dc.subject.por.fl_str_mv Monte Carlo simulation
TIP4P water model
radial distribution function
topic Monte Carlo simulation
TIP4P water model
radial distribution function
description Classical Monte Carlo simulations were carried out on the NPT ensemble at 25°C and 1 atm, aiming to investigate the ability of the TIP4P water model [Jorgensen, Chandrasekhar, Madura, Impey and Klein; J. Chem. Phys., 79 (1983) 926] to reproduce the newest structural picture of liquid water. The results were compared with recent neutron diffraction data [Soper; Bruni and Ricci; J. Chem. Phys., 106 (1997) 247]. The influence of the computational conditions on the thermodynamic and structural results obtained with this model was also analyzed. The findings were compared with the original ones from Jorgensen et al [above-cited reference plus Mol. Phys., 56 (1985) 1381]. It is notice that the thermodynamic results are dependent on the boundary conditions used, whereas the usual radial distribution functions g(O/O(r)) and g(O/H(r)) do not depend on them.
publishDate 1998
dc.date.none.fl_str_mv 1998-11-01
2014-05-20T13:29:55Z
2014-05-20T13:29:55Z
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv http://dx.doi.org/10.1590/S0100-40421998000600004
Química Nova. Sociedade Brasileira de Química, v. 21, n. 6, p. 698-701, 1998.
0100-4042
http://hdl.handle.net/11449/10143
10.1590/S0100-40421998000600004
S0100-40421998000600004
S0100-40421998000600004.pdf
5208396607953739
url http://dx.doi.org/10.1590/S0100-40421998000600004
http://hdl.handle.net/11449/10143
identifier_str_mv Química Nova. Sociedade Brasileira de Química, v. 21, n. 6, p. 698-701, 1998.
0100-4042
10.1590/S0100-40421998000600004
S0100-40421998000600004
S0100-40421998000600004.pdf
5208396607953739
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv Química Nova
0.646
0,255
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv 698-701
application/pdf
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 SciELO
reponame:Repositório Institucional da UNESP
instname:Universidade Estadual Paulista (UNESP)
instacron:UNESP
instname_str Universidade Estadual Paulista (UNESP)
instacron_str UNESP
institution UNESP
reponame_str Repositório Institucional da UNESP
collection Repositório Institucional da UNESP
repository.name.fl_str_mv Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)
repository.mail.fl_str_mv
_version_ 1808129169544970240

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