A Chemical Kinetic Investigation on Butyl Formate Oxidation: Ab Initio Calculations and Experiments in a Jet-Stirred Reactor
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Tartalom: http://real.mtak.hu/64438/
Archívum: MTA Könyvtár
Gyűjtemény: Status = Published

Type = Article
Cím:
A Chemical Kinetic Investigation on Butyl Formate Oxidation: Ab Initio Calculations and Experiments in a Jet-Stirred Reactor
Létrehozó:
Zaras, Aristotelis M.
Szőri, Milán
Thion, Sebastien
Van Cauwenberghe, Pierre
Deguillaume, Fioan
Kiadó:
American Chemical Society
Dátum:
2017
Téma:
QD02 Physical chemistry / fizikai kémia
Tartalmi leírás:
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 n-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 β-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 (φ = 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 500–1300 K and highlighted the importance of the
unimolecular decomposition reactions of the fuel, producing
formic acid and 1-butene.
Nyelv:
angol
Típus:
Article
PeerReviewed
info:eu-repo/semantics/article
Formátum:
text
Azonosító:
Zaras, Aristotelis M. and Szőri, Milán and Thion, Sebastien and Van Cauwenberghe, Pierre and Deguillaume, Fioan (2017) A Chemical Kinetic Investigation on Butyl Formate Oxidation: Ab Initio Calculations and Experiments in a Jet-Stirred Reactor. ENERGY AND FUELS, 31 (6). pp. 6194-6205. ISSN 0887-0624
Kapcsolat:
https://doi.org/10.1021/acs.energyfuels.7b00686
MTMT:3232381; doi:10.1021/acs.energyfuels.7b00686