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

Detalhes bibliográficos
Autor(a) principal: Cordeiro, JMM
Data de Publicação: 1998
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Institucional da UNESP
Texto Completo: http://hdl.handle.net/11449/195677
Resumo: Classical Monte Carlo simulations were carried out on the NPT ensemble at 25 degrees 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 Mel. 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 degrees 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 Mel. 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.UNESP, Fac Engn Ilha Solteira, Dept Quim & Fis, BR-15385000 Ilha Solteira, SP, BrazilUNESP, Fac Engn Ilha Solteira, Dept Quim & Fis, BR-15385000 Ilha Solteira, SP, BrazilSoc Brasileira QuimicaUniversidade Estadual Paulista (Unesp)Cordeiro, JMM2020-12-10T17:59:54Z2020-12-10T17:59:54Z1998-11-01info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article698-701Quimica Nova. Sao Paulo: Soc Brasileira Quimica, v. 21, n. 6, p. 698-701, 1998.0100-4042http://hdl.handle.net/11449/195677WOS:000077040600004Web of Sciencereponame:Repositório Institucional da UNESPinstname:Universidade Estadual Paulista (UNESP)instacron:UNESPengQuimica Novainfo:eu-repo/semantics/openAccess2024-07-10T14:07:59Zoai:repositorio.unesp.br:11449/195677Repositório InstitucionalPUBhttp://repositorio.unesp.br/oai/requestopendoar:29462024-08-05T22:02:30.359881Repositório 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, JMM
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, JMM
author_facet Cordeiro, JMM
author_role author
dc.contributor.none.fl_str_mv Universidade Estadual Paulista (Unesp)
dc.contributor.author.fl_str_mv Cordeiro, JMM
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 degrees 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 Mel. 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
2020-12-10T17:59:54Z
2020-12-10T17:59:54Z
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 Quimica Nova. Sao Paulo: Soc Brasileira Quimica, v. 21, n. 6, p. 698-701, 1998.
0100-4042
http://hdl.handle.net/11449/195677
WOS:000077040600004
identifier_str_mv Quimica Nova. Sao Paulo: Soc Brasileira Quimica, v. 21, n. 6, p. 698-701, 1998.
0100-4042
WOS:000077040600004
url http://hdl.handle.net/11449/195677
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv Quimica Nova
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv 698-701
dc.publisher.none.fl_str_mv Soc Brasileira Quimica
publisher.none.fl_str_mv Soc Brasileira Quimica
dc.source.none.fl_str_mv Web of Science
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
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