| dc.description.abstract | Bio-fuels (e.g., bio-ethanol, bio-diesel and bio-butanol) - the alternative to petroleumbased
transportation fuels, have been received much attention as a renewable source
of energy. The current discussion mainly focuses on solving their negative impact
(e.g., polluted gases exhaustion) into the environment, which idealizes the bio-fuel
usage. Herein, the understanding of CH3 + NO reaction, which plays an important
role in reducing nitrogen emission during bio-fuel combustion, is of our interest.
Accurate calculations at different levels of theory (e.g., W1U and CBS-QB3) have
been performed to construct reliable reaction mechanism in which addition of CH3 to
either N and O sites of NO can proceed through three accessible pathways, leading to
multi and complicated reaction channels, then formed a variety of products. The HCN
+ H2O product was the most thermodynamically favorable channel while the NCOH
+ H2 is the least one. The calculated thermodynamic properties for species involved,
with hindered rotation correction explicitly, are in good agreement with previous
calculated and experimental data. In addition, the complete detailed kinetic analyses
were carried out within the eigenpair master equation/Rice-Ramsperger-Kassel-
Marcus (ME/RRKM) framework. The product branching ratios at different conditions
were also examined. The detailed kinetic model of this title reaction is recommended
to be used for detailed modeling of fuel combustion in an attempt to optimize the
engine performance and reduce polluted emitted gases from alternate fuel
combustion.
Keywords: combustion, thermodynamics, kinetics, W1U, isomers, CBS – QB3. | en_US |
