Avaliação termodinâmica e cinética do acetato de etila como combustível alternativo

Abstract

The growing concern over the environmental impacts of fossil fuels has driven the search for sustainable alternatives. In this context, this study presents a theoretical evaluation of the thermochemical and kinetic properties of ethyl acetate using computational quantum chemistry methods. Density Functional Theory (DFT), employing the B3LYP functional and the 6-31G(d) basis set, was applied to perform geometry optimizations, vibrational analysis, and energy calculations at different temperatures. Isodesmic reactions were employed as an indirect method to accurately determine thermochemical data, such as enthalpy (ΔH), Gibbs free energy (ΔG), entropy (ΔS), and equilibrium constants. The results allowed for the assessment of the compound's thermal stability and its potential as an alternative fuel. It is concluded that ethyl acetate exhibits thermodynamic behavior compatible with specific energy applications, showing promise for the development of oxygenated fuels with reduced environmental impact