Termodinâmica estatística de líquidos com o método de Monte Carlo. II. O líquido clorofórmio
Autor(a) principal: | |
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Data de Publicação: | 1999 |
Outros Autores: | |
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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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 |
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=S0100-40421999000400016 |
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 |
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.22 n.4 1999 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 |
_version_ |
1750318101202731008 |