Document Detail

Thermodynamic Behavior of the CO2 + NO2/N2O4 Mixture: A Monte Carlo Simulation Study.
MedLine Citation:
PMID:  19007264     Owner:  NLM     Status:  Publisher    
The thermodynamic behavior of the carbon dioxide + nitrogen dioxide (CO 2 + NO 2) mixture was investigated using a Monte Carlo molecular simulation approach. This system is a particularly challenging one because nitrogen dioxide exists as a mixture of monomers (NO 2) and dimers (N 2O 4) under certain pressure and temperature conditions. The chemical equilibrium between N 2O 4 and 2NO 2 and the vapor-liquid equilibrium of CO 2 + NO 2/N 2O 4 mixtures were simulated using simultaneously the reaction ensemble and the Gibbs ensemble Monte Carlo (RxMC and GEMC) methods. Rigid all atoms molecular potentials bearing point charges were proposed to model both NO 2 and N 2O 4 species. Liquid-vapor coexistence properties of the reacting NO 2/N 2O 4 system were first investigated. The calculated vapor pressures and coexisting densities were compared to experimental values, leading to an average deviation of 10% for vapor pressures and 6% for liquid densities. The critical region was also addressed successfully using the subcritical Monte Carlo simulation results and some appropriate scaling laws. Predictions of CO 2 + NO 2/N 2O 4 phase diagrams at 300, 313, and 330 K were then proposed. Derivative properties calculations were also performed in the reaction ensemble at constant pressure and temperature for both NO 2/N 2O 4 and CO 2 + NO 2/N 2O 4 systems. The calculated heat capacities show a maximum in the temperature range where N 2O 4 dissociation occurs, in agreement with available experimental data.
Emeric Bourasseau; Veronique Lachet; Nicolas Desbiens; Jean-Bernard Maillet; Jean-Marie Teuler; Philippe Ungerer
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2008-11-14
Journal Detail:
Title:  The journal of physical chemistry. B     Volume:  -     ISSN:  1520-5207     ISO Abbreviation:  J Phys Chem B     Publication Date:  2008 Nov 
Date Detail:
Created Date:  2008-11-14     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  101157530     Medline TA:  J Phys Chem B     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
Commissariat a l'Energie Atomique, Centre DAM-Ile de France, Departement de Physique Theorique et Appliquee, Bruyeres-le-Chatel, 91297 Arpajon Cedex, France, IFP, Direction Chimie et Physico-Chimie Appliquees, 1-4 Avenue du bois Preau, 92852 Rueil-Malmaison Cedex, France, IFP, Direction Scientifique, 1-4 Avenue du bois Preau, 92852 Rueil-Malmaison Cedex, France, and Universite de Paris Sud, Laboratoire de Chimie Physique, UMR CNRS 8000, 91405 Orsay, France
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