Termodinâmica estatística de líquidos com o método de Monte Carlo. II. O líquido clorofórmio
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...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
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Sociedade Brasileira de Química
1999-01-01
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| Series: | Química Nova |
| Subjects: | |
| Online Access: | http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40421999000400016 |
| _version_ | 1819083430291308544 |
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| author | Barlette Vania Elisabeth Freitas Luiz Carlos Gomide |
| author_facet | Barlette Vania Elisabeth Freitas Luiz Carlos Gomide |
| author_sort | Barlette Vania Elisabeth |
| collection | DOAJ |
| 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. |
| first_indexed | 2024-12-21T20:32:26Z |
| format | Article |
| id | doaj.art-332aeaf8d70c4d6c886011929a57bfd6 |
| institution | Directory Open Access Journal |
| issn | 0100-4042 1678-7064 |
| language | English |
| last_indexed | 2024-12-21T20:32:26Z |
| publishDate | 1999-01-01 |
| publisher | Sociedade Brasileira de Química |
| record_format | Article |
| series | Química Nova |
| spelling | doaj.art-332aeaf8d70c4d6c886011929a57bfd62022-12-21T18:51:12ZengSociedade Brasileira de QuímicaQuímica Nova0100-40421678-70641999-01-01224574583Termodinâmica estatística de líquidos com o método de Monte Carlo. II. O líquido clorofórmioBarlette Vania ElisabethFreitas Luiz Carlos GomideThermodynamic 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.http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40421999000400016Monte Carlo simulationfree energy simulationliquid chloroform |
| spellingShingle | Barlette Vania Elisabeth Freitas Luiz Carlos Gomide Termodinâmica estatística de líquidos com o método de Monte Carlo. II. O líquido clorofórmio Química Nova Monte Carlo simulation free energy simulation liquid chloroform |
| title | 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_short | Termodinâmica estatística de líquidos com o método de Monte Carlo. II. O líquido clorofórmio |
| title_sort | termodinamica estatistica de liquidos com o metodo de monte carlo ii o liquido cloroformio |
| topic | Monte Carlo simulation free energy simulation liquid chloroform |
| url | http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40421999000400016 |
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