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Type: Artigo
Title: Thermodynamic DFT analysis of natural gas
Author: Neto, A. F. G.
Huda, M. N.
Marques, F. C.
Borges, R. S.
Neto, A. M. J. C.
Abstract: Density functional theory was performed for thermodynamic predictions on natural gas, whose B3LYP/6-311++G(d,p), B3LYP/6-31+G(d), CBS-QB3, G3, and G4 methods were applied. Additionally, we carried out thermodynamic predictions using G3/G4 averaged. The calculations were performed for each major component of seven kinds of natural gas and to their respective air + natural gas mixtures at a thermal equilibrium between room temperature and the initial temperature of a combustion chamber during the injection stage. The following thermodynamic properties were obtained: internal energy, enthalpy, Gibbs free energy and entropy, which enabled us to investigate the thermal resistance of fuels. Also, we estimated an important parameter, namely, the specific heat ratio of each natural gas; this allowed us to compare the results with the empirical functions of these parameters, where the B3LYP/6-311++G(d,p) and G3/G4 methods showed better agreements. In addition, relevant information on the thermal and mechanic resistance of natural gases were investigated, as well as the standard thermodynamic properties for the combustion of natural gas. Thus, we show that density functional theory can be useful for predicting the thermodynamic properties of natural gas, enabling the production of more efficient compositions for the investigated fuels.
Subject: Gás natural
Teoria do funcional de densidade
Efeito da temperatura
Natural gas
Density functional theory
Temperature effect
Country: Alemanha
Editor: Springer
Rights: fechado
Identifier DOI: 10.1007/s00894-017-3401-1
Date Issue: 2017
Appears in Collections:IFGW - Artigos e Outros Documentos

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