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
Data de Publicação: 1998
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Química Nova (Online)
Texto Completo: http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40421998000600004
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.Sociedade Brasileira de Química1998-11-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40421998000600004Química Nova v.21 n.6 1998reponame:Química Nova (Online)instname:Sociedade Brasileira de Química (SBQ)instacron:SBQ10.1590/S0100-40421998000600004info:eu-repo/semantics/openAccessCordeiro,João Manuel Marqueseng2001-04-10T00:00:00Zoai:scielo:S0100-40421998000600004Revistahttps://www.scielo.br/j/qn/ONGhttps://old.scielo.br/oai/scielo-oai.phpquimicanova@sbq.org.br1678-70640100-4042opendoar:2001-04-10T00:00Química Nova (Online) - Sociedade Brasileira de Química (SBQ)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
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
author_facet Cordeiro,João Manuel Marques
author_role author
dc.contributor.author.fl_str_mv Cordeiro,João Manuel Marques
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
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=S0100-40421998000600004
url http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40421998000600004
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 10.1590/S0100-40421998000600004
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 Química Nova v.21 n.6 1998
reponame:Química Nova (Online)
instname:Sociedade Brasileira de Química (SBQ)
instacron:SBQ
instname_str Sociedade Brasileira de Química (SBQ)
instacron_str SBQ
institution SBQ
reponame_str Química Nova (Online)
collection Química Nova (Online)
repository.name.fl_str_mv Química Nova (Online) - Sociedade Brasileira de Química (SBQ)
repository.mail.fl_str_mv quimicanova@sbq.org.br
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