Termodinâmica estatística de líquidos com o método de Monte Carlo. II. O líquido clorofórmio

Detalhes bibliográficos
Autor(a) principal: Barlette,Vania Elisabeth
Data de Publicação: 1999
Outros Autores: Freitas,Luiz Carlos Gomide
Tipo de documento: Artigo
Idioma: por
Título da fonte: Química Nova (Online)
Texto Completo: http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40421999000400016
Resumo: Thermodynamic properties and radial distribution functions for liquid chloroform were calculated using the Monte Carlo method implemented with Metropolis algorithm in the NpT ensemble at 298 K and 1 atm. A five site model was developed to represent the chloroform molecules. A force field composed by Lennard-Jones and Coulomb potential functions was used to calculate the intermolecular energy. The partial charges needed to represent the Coulombic interactions were obtained from quantum chemical ab initio calculations. The Lennard-Jones parameters were adjusted to reproduce experimental values for density and enthalpy of vaporization for pure liquid. All thermodynamic results are in excelent agreement with experimental data. The correlation functions calculated are in good accordance with theoretical results avaliable in the literature. The free energy for solvating one chloroform molecule into its own liquid at 298 K and 1 atm was computed as an additional test of the potential model. The result obtained compares well with the experimental value. The medium effects on cis/trans convertion of a hypotetical solute in water TIP4P and chloroform solvents were also accomplished. The results obtained from this investigation are in agreement with estimates of the continuous theory of solvation.
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spelling Termodinâmica estatística de líquidos com o método de Monte Carlo. II. O líquido clorofórmioMonte Carlo simulationfree energy simulationliquid chloroformThermodynamic properties and radial distribution functions for liquid chloroform were calculated using the Monte Carlo method implemented with Metropolis algorithm in the NpT ensemble at 298 K and 1 atm. A five site model was developed to represent the chloroform molecules. A force field composed by Lennard-Jones and Coulomb potential functions was used to calculate the intermolecular energy. The partial charges needed to represent the Coulombic interactions were obtained from quantum chemical ab initio calculations. The Lennard-Jones parameters were adjusted to reproduce experimental values for density and enthalpy of vaporization for pure liquid. All thermodynamic results are in excelent agreement with experimental data. The correlation functions calculated are in good accordance with theoretical results avaliable in the literature. The free energy for solvating one chloroform molecule into its own liquid at 298 K and 1 atm was computed as an additional test of the potential model. The result obtained compares well with the experimental value. The medium effects on cis/trans convertion of a hypotetical solute in water TIP4P and chloroform solvents were also accomplished. The results obtained from this investigation are in agreement with estimates of the continuous theory of solvation.Sociedade Brasileira de Química1999-07-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40421999000400016Química Nova v.22 n.4 1999reponame:Química Nova (Online)instname:Sociedade Brasileira de Química (SBQ)instacron:SBQ10.1590/S0100-40421999000400016info:eu-repo/semantics/openAccessBarlette,Vania ElisabethFreitas,Luiz Carlos Gomidepor2000-02-08T00:00:00Zoai:scielo:S0100-40421999000400016Revistahttps://www.scielo.br/j/qn/ONGhttps://old.scielo.br/oai/scielo-oai.phpquimicanova@sbq.org.br1678-70640100-4042opendoar:2000-02-08T00:00Química Nova (Online) - Sociedade Brasileira de Química (SBQ)false
dc.title.none.fl_str_mv Termodinâmica estatística de líquidos com o método de Monte Carlo. II. O líquido clorofórmio
title Termodinâmica estatística de líquidos com o método de Monte Carlo. II. O líquido clorofórmio
spellingShingle Termodinâmica estatística de líquidos com o método de Monte Carlo. II. O líquido clorofórmio
Barlette,Vania Elisabeth
Monte Carlo simulation
free energy simulation
liquid chloroform
title_short Termodinâmica estatística de líquidos com o método de Monte Carlo. II. O líquido clorofórmio
title_full Termodinâmica estatística de líquidos com o método de Monte Carlo. II. O líquido clorofórmio
title_fullStr Termodinâmica estatística de líquidos com o método de Monte Carlo. II. O líquido clorofórmio
title_full_unstemmed Termodinâmica estatística de líquidos com o método de Monte Carlo. II. O líquido clorofórmio
title_sort Termodinâmica estatística de líquidos com o método de Monte Carlo. II. O líquido clorofórmio
author Barlette,Vania Elisabeth
author_facet Barlette,Vania Elisabeth
Freitas,Luiz Carlos Gomide
author_role author
author2 Freitas,Luiz Carlos Gomide
author2_role author
dc.contributor.author.fl_str_mv Barlette,Vania Elisabeth
Freitas,Luiz Carlos Gomide
dc.subject.por.fl_str_mv Monte Carlo simulation
free energy simulation
liquid chloroform
topic Monte Carlo simulation
free energy simulation
liquid chloroform
description Thermodynamic properties and radial distribution functions for liquid chloroform were calculated using the Monte Carlo method implemented with Metropolis algorithm in the NpT ensemble at 298 K and 1 atm. A five site model was developed to represent the chloroform molecules. A force field composed by Lennard-Jones and Coulomb potential functions was used to calculate the intermolecular energy. The partial charges needed to represent the Coulombic interactions were obtained from quantum chemical ab initio calculations. The Lennard-Jones parameters were adjusted to reproduce experimental values for density and enthalpy of vaporization for pure liquid. All thermodynamic results are in excelent agreement with experimental data. The correlation functions calculated are in good accordance with theoretical results avaliable in the literature. The free energy for solvating one chloroform molecule into its own liquid at 298 K and 1 atm was computed as an additional test of the potential model. The result obtained compares well with the experimental value. The medium effects on cis/trans convertion of a hypotetical solute in water TIP4P and chloroform solvents were also accomplished. The results obtained from this investigation are in agreement with estimates of the continuous theory of solvation.
publishDate 1999
dc.date.none.fl_str_mv 1999-07-01
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
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dc.identifier.uri.fl_str_mv http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40421999000400016
url http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40421999000400016
dc.language.iso.fl_str_mv por
language por
dc.relation.none.fl_str_mv 10.1590/S0100-40421999000400016
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
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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.22 n.4 1999
reponame:Química Nova (Online)
instname:Sociedade Brasileira de Química (SBQ)
instacron:SBQ
instname_str Sociedade Brasileira de Química (SBQ)
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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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