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Type: Artigo de periódico
Title: Termodinâmica estatística de líquidos com o método de Monte Carlo. I. Metodologia
Title Alternative: Statistical thermodynamics of liquids using the Monte Carlo method. I. Methodology
Author: Barlette, Vania Elisabeth
Freitas, Luiz Carlos Gomide
Abstract: Statistical mechanics Monte Carlo simulation is reviewed as a formalism to study thermodynamic properties of liquids. Considering the importance of free energy changes in chemical processes, the thermodynamic perturbation theory implemented in the Monte Carlo method is discussed. The representation of molecular interaction by the Lennard-Jones and Coulomb potential functions is also discussed. Charges derived from quantum molecular electrostatic potential are also discussed as an useful methodology to generate an adequate set of partial charges to be used in liquid simulation.
Subject: Monte Carlo simulation
free energy simulation
electrostactic potential
CHELPG charges
Editor: Sociedade Brasileira de Química
Citation: Química Nova. Sociedade Brasileira de Química, v. 22, n. 2, p. 254-262, 1999.
Rights: aberto
Identifier DOI: 10.1590/S0100-40421999000200017
Date Issue: 1-Apr-1999
Appears in Collections:Unicamp - Artigos e Outros Documentos

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