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

Statistical thermodynamics of liquids using the Monte Carlo method. II. Liquid chloroform

dc.creatorBarlette, Vania Elisabeth
dc.creatorFreitas, Luiz Carlos Gomide
dc.date1999-07-01
dc.date2014-07-17T14:50:27Z
dc.date2015-11-26T11:58:22Z
dc.date2014-07-17T14:50:27Z
dc.date2015-11-26T11:58:22Z
dc.date.accessioned2018-03-28T21:01:10Z
dc.date.available2018-03-28T21:01:10Z
dc.identifierQuímica Nova. Sociedade Brasileira de Química, v. 22, n. 4, p. 574-583, 1999.
dc.identifier0100-4042
dc.identifierS0100-40421999000400016
dc.identifier10.1590/S0100-40421999000400016
dc.identifierhttp://dx.doi.org/10.1590/S0100-40421999000400016
dc.identifierhttp://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40421999000400016
dc.identifierhttp://www.repositorio.unicamp.br/jspui/handle/REPOSIP/23425
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/23425
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1238980
dc.descriptionThermodynamic 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.
dc.description574
dc.description583
dc.descriptionFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.descriptionConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.languagept
dc.publisherSociedade Brasileira de Química
dc.relationQuímica Nova
dc.rightsaberto
dc.sourceSciELO
dc.subjectMonte Carlo simulation
dc.subjectfree energy simulation
dc.subjectliquid chloroform
dc.titleTermodinâmica estatística de líquidos com o método de Monte Carlo. II. O líquido clorofórmio
dc.titleStatistical thermodynamics of liquids using the Monte Carlo method. II. Liquid chloroform
dc.typeArtículos de revistas


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