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

dc.creatorBarlette, VE
dc.creatorFreitas, LCG
dc.date1999
dc.dateJUL-AUG
dc.date2014-07-30T20:02:48Z
dc.date2015-11-26T17:52:55Z
dc.date2014-07-30T20:02:48Z
dc.date2015-11-26T17:52:55Z
dc.date.accessioned2018-03-29T00:36:27Z
dc.date.available2018-03-29T00:36:27Z
dc.identifierQuimica Nova. Soc Brasileira Quimica, v. 22, n. 4, n. 574, n. 583, 1999.
dc.identifier0100-4042
dc.identifierWOS:000081587600016
dc.identifier10.1590/S0100-40421999000400016
dc.identifierhttp://www.repositorio.unicamp.br/jspui/handle/REPOSIP/74602
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/74602
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1290382
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 excellent agreement with experimental data, The correlation functions calculated are in good accordance with theoretical results available in the literature. The free energy for solvating one chloroform molecule into its own liquid st 298 IC 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 an 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.description22
dc.description4
dc.description574
dc.description583
dc.languagept
dc.publisherSoc Brasileira Quimica
dc.publisherSao Paulo
dc.publisherBrasil
dc.relationQuimica Nova
dc.relationQuim. Nova
dc.rightsaberto
dc.sourceWeb of Science
dc.subjectMonte Carlo simulation
dc.subjectfree energy simulation
dc.subjectliquid chloroform
dc.subjectMolecular-dynamics Simulation
dc.subjectIntermolecular Potential Functions
dc.subjectFree-energy Calculations
dc.subjectComputer-simulation
dc.subjectNeutron-diffraction
dc.subjectWater
dc.subjectAcetonitrile
dc.subjectHydrocarbons
dc.subjectSolutes
dc.subjectCharges
dc.titleStatistical thermodynamics of liquids using the Monte Carlo method. II. Liquid chloroform.
dc.typeArtículos de revistas


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