Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/23425
Type: Artigo de periódico
Title: Termodinâmica estatística de líquidos com o método de Monte Carlo. II. O líquido clorofórmio
Title Alternative: Statistical thermodynamics of liquids using the Monte Carlo method. II. Liquid chloroform
Author: Barlette, Vania Elisabeth
Freitas, Luiz Carlos Gomide
Abstract: 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.
Subject: Monte Carlo simulation
free energy simulation
liquid chloroform
Editor: Sociedade Brasileira de Química
Rights: aberto
Identifier DOI: 10.1590/S0100-40421999000400016
Address: http://dx.doi.org/10.1590/S0100-40421999000400016
http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40421999000400016
Date Issue: 1-Jul-1999
Appears in Collections:Artigos e Materiais de Revistas Científicas - Unicamp

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