Navegando por Assunto "Density Functional Theory"

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Teoria do funcional de densidade e ensemble canônico para análise termodinâmica do gás natural, gás de síntese e de suas misturas
(Universidade Federal do Pará, 2018-10-05) GOMES NETO, Abel Ferreira; CHAVES NETO, Antonio Maia de Jesus; http://lattes.cnpq.br/3507474637884699
In this work we performed a thermodynamic characterization of natural gas, synthesis gas and the mixtures of these two fuels, obtaining predictions based on the density functional theory and on statistical thermodynamics, through the canonical ensemble model. The study initially focused on verifies what method of the Density Functional Theory is more suitable for the thermodynamic analysis of natural gas, where properties were obtained, such as the following thermodynamic potentials: internal energy, enthalpy, Gibbs free energy and entropy. We conclude that B3LYP functional, along with the basis sets 6-311++g(d,p) corresponds to the most recommended method for the thermodynamic prediction of this fuel, the thermodynamic properties of the synthesis gas were analyzed, as well as the effects caused by the synthesis gas when mixed with natural gas. The results showed the synthesis gas can be a possible anti-knock additive, which a mixture containing up to 30% of synthesis gas can raise the resistance of natural gas to heating, reducing only about 15% of the energy their released in the combustion.