DFT and canonical ensemble investigations of gasoline additives at the gas phase: ETBE, MTBE, DIPE, ethanol and methanol

A quantum analysis was performed with Density Functional Theory and a canonical ensemble, in order to predict thermodynamic properties of gasoline with additives at the gas phase. These calculated quantities included standard gasoline mixed with the following oxygenate additives: methyl tert-butyl e...

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Veröffentlicht in:	Theoretical chemistry accounts 2018-10, Vol.137 (10), p.1-10, Article 127
Hauptverfasser:	Pereira, Igor L. G., Neto, Abel F. G., Moraes, Edmilson S., Sousa, Brunna S. M., Chen, James, Costa, José F. S., Neto, Antonio M. J. C.
Format:	Artikel
Sprache:	eng
Schlagworte:	Additives Atomic/Molecular Structure and Spectra Chemistry Chemistry and Materials Science Combustion Density functional theory Ethanol Gasoline Inorganic Chemistry Mathematical analysis Methanol Organic Chemistry Physical Chemistry Regular Article Theoretical and Computational Chemistry Thermodynamic properties
Online-Zugang:	Volltext
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