caa a22 4500 605512396 CHVBK 20210128100655.0 cr unu---uuuuu 210128e20151001xx s 000 0 eng 10.1007/s00894-015-2815-x doi (NATIONALLICENCE)springer-10.1007/s00894-015-2815-x Thermodynamic analysis of fuels in gas phase: ethanol, gasoline and ethanol — gasoline predicted by DFT method [Elektronische Daten] [A. Neto, F. Lopes, E. Carvalho, M. Huda, A. Neto, N. Machado] This paper presents a theoretical study using density functional theory to calculate thermodynamics properties of major molecules compounds at gas phase of fuels like gasoline, ethanol, and gasoline-ethanol mixture in thermal equilibrium on temperature range up to 1500K. We simulated a composition of gasoline mixture with ethanol for a thorough study of thermal energy, enthalpy, Gibbs free energy, entropy, heat capacity at constant pressure with respect to temperature in order to study the influence caused by ethanol as an additive to gasoline. We used semi-empirical computational methods as well in order to know the efficiency of other methods to simulate fuels through this methodology. In addition, the ethanol influence through the changes in percentage fractions of chemical energy released in combustion reaction and the variations on thermal properties for autoignition temperatures of fuels was analyzed. We verified how ethanol reduces the chemical energy released by gasoline combustion and how at low temperatures the gas phase fuels in thermal equilibrium have similar thermodynamic behavior. Theoretical results were compared with experimental data, when available, and showed agreement. Graphical Abstract Thermodynamic analysis of fuels in gas phase Springer-Verlag Berlin Heidelberg, 2015 DFT nationallicence Ethanol nationallicence Gasoline nationallicence Semi-empirical methods nationallicence Thermodynamics properties nationallicence Neto A. Laboratory of Preparation and Computation of Nanomaterials (LPCN), Federal University of Pará, C. P. 479, 66075-110, Belém, PA, Brazil aut Lopes F. Laboratory of Preparation and Computation of Nanomaterials (LPCN), Federal University of Pará, C. P. 479, 66075-110, Belém, PA, Brazil aut Carvalho E. Laboratory of Preparation and Computation of Nanomaterials (LPCN), Federal University of Pará, C. P. 479, 66075-110, Belém, PA, Brazil aut Huda M. Department of Physics, University of Texas at Arlington, 76019, Arlington, TX, USA aut Machado N. Laboratory of Separation Processes and Applied Thermodynamic (TERM@), Faculty of Chemical Engineering-UFPA, Rua Augusto Corrêia N°. 1, Cx. P. 8619, CEP: 66075-900, Belém, Pará, Brazil aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/10(2015-10-01), 1-9 1610-2940 21:10<1 2015 21 894 https://doi.org/10.1007/s00894-015-2815-x text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2815-x text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Neto A. Laboratory of Preparation and Computation of Nanomaterials (LPCN), Federal University of Pará, C. P. 479, 66075-110, Belém, PA, Brazil aut NATIONALLICENCE 700 1- Lopes F. Laboratory of Preparation and Computation of Nanomaterials (LPCN), Federal University of Pará, C. P. 479, 66075-110, Belém, PA, Brazil aut NATIONALLICENCE 700 1- Carvalho E. Laboratory of Preparation and Computation of Nanomaterials (LPCN), Federal University of Pará, C. P. 479, 66075-110, Belém, PA, Brazil aut NATIONALLICENCE 700 1- Huda M. Department of Physics, University of Texas at Arlington, 76019, Arlington, TX, USA aut NATIONALLICENCE 700 1- Machado N. Laboratory of Separation Processes and Applied Thermodynamic (TERM@), Faculty of Chemical Engineering-UFPA, Rua Augusto Corrêia N°. 1, Cx. P. 8619, CEP: 66075-900, Belém, Pará, Brazil aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/10(2015-10-01), 1-9 1610-2940 21:10<1 2015 21 894