Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/74601
Type: Artigo de periódico
Title: Statistical thermodynamics of liquids using the Monte Carlo method. I. Methodology.
Author: Barlette, VE
Freitas, LCG
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
electrostatic potential
CHELPG charges
Country: Brasil
Editor: Soc Brasileira Quimica
Rights: aberto
Date Issue: 1999
Appears in Collections:Artigos e Materiais de Revistas Científicas - Unicamp

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