3 research outputs found
A Chemical Kinetic Investigation on Butyl Formate Oxidation: <i>Ab Initio</i> Calculations and Experiments in a Jet-Stirred Reactor
Biofuels are expected
to play a significant role in the quest for
greener energy generation. In this perspective, esters produced from
biomass are promising candidates. This work presents the first computational
kinetic study on <i>n</i>-butyl formate (BF) oxidation under
combustion conditions coupled to an experimental study in a jet-stirred
reactor. Absolute rate constants for hydrogen abstraction reactions
by the OH radical were calculated using the G3//MP2/aug-cc-pVDZ model
chemistry, in conjunction with statistical rate theory (TST). Subsequently,
the fate of the butyl formate radicals was also investigated by calculating
absolute rate constants for combustion relevant decomposition channels
such as Ī²-scission and hydrogen transfer reactions. The derived
rate expressions were used in the presently developed detailed kinetic
mechanism, which was validated over experimental data obtained in
a jet-stirred reactor at 10 atm and for three different mixtures (Ļ
= 0.45, 0.9, and 1.8). Rate of production analyses were finally used
to understand the oxidation kinetics of butyl formate over the temperature
range of 500ā1300 K and highlighted the importance of the unimolecular
decomposition reactions of the fuel, producing formic acid and 1-butene
A Chemical Kinetic Investigation on Butyl Formate Oxidation: <i>Ab Initio</i> Calculations and Experiments in a Jet-Stirred Reactor
Biofuels are expected
to play a significant role in the quest for
greener energy generation. In this perspective, esters produced from
biomass are promising candidates. This work presents the first computational
kinetic study on <i>n</i>-butyl formate (BF) oxidation under
combustion conditions coupled to an experimental study in a jet-stirred
reactor. Absolute rate constants for hydrogen abstraction reactions
by the OH radical were calculated using the G3//MP2/aug-cc-pVDZ model
chemistry, in conjunction with statistical rate theory (TST). Subsequently,
the fate of the butyl formate radicals was also investigated by calculating
absolute rate constants for combustion relevant decomposition channels
such as Ī²-scission and hydrogen transfer reactions. The derived
rate expressions were used in the presently developed detailed kinetic
mechanism, which was validated over experimental data obtained in
a jet-stirred reactor at 10 atm and for three different mixtures (Ļ
= 0.45, 0.9, and 1.8). Rate of production analyses were finally used
to understand the oxidation kinetics of butyl formate over the temperature
range of 500ā1300 K and highlighted the importance of the unimolecular
decomposition reactions of the fuel, producing formic acid and 1-butene
A Chemical Kinetic Investigation on Butyl Formate Oxidation: <i>Ab Initio</i> Calculations and Experiments in a Jet-Stirred Reactor
Biofuels are expected
to play a significant role in the quest for
greener energy generation. In this perspective, esters produced from
biomass are promising candidates. This work presents the first computational
kinetic study on <i>n</i>-butyl formate (BF) oxidation under
combustion conditions coupled to an experimental study in a jet-stirred
reactor. Absolute rate constants for hydrogen abstraction reactions
by the OH radical were calculated using the G3//MP2/aug-cc-pVDZ model
chemistry, in conjunction with statistical rate theory (TST). Subsequently,
the fate of the butyl formate radicals was also investigated by calculating
absolute rate constants for combustion relevant decomposition channels
such as Ī²-scission and hydrogen transfer reactions. The derived
rate expressions were used in the presently developed detailed kinetic
mechanism, which was validated over experimental data obtained in
a jet-stirred reactor at 10 atm and for three different mixtures (Ļ
= 0.45, 0.9, and 1.8). Rate of production analyses were finally used
to understand the oxidation kinetics of butyl formate over the temperature
range of 500ā1300 K and highlighted the importance of the unimolecular
decomposition reactions of the fuel, producing formic acid and 1-butene