Abstract
Thermal processes like pyrolysis of biomass and coal account for the interaction of alkylbenzenes with amidogen (NH2) radical. The NH2 radical evolves from the oxidation of ammonia and hydrogen cyanide in processes encompassing the transformation of nitrogenous fuels, with significant propositions to atmospheric and combustion systems. In this study, for the first time, we investigate the gas-phase mechanisms governing the reactions of ethylbenzene, as modelled alkylbenzene species, with NH2 radical. More specifically, we determine H abstractions and addition reactions of ethylbenzene with NH2. We compute standard reaction (ΔrHº298) and activation (ΔHº298) enthalpies for H removal from the alkyl side chains (primary H and benzylic H) in ethylbenzene, as well as the addition of NH2 at the four possible sites (ipso, ortho, meta and para) of the ethylbenzene phenyl ring. The kinetic analysis of the interaction of ethylbenzene with NH2 shows that abstraction of benzylic H atom represents the exclusive plausible corridor at all temperatures. The computed mechanistic and kinetic parameters (fitted in the temperature range of 300-2000 K) entail high accuracy level and corroborate with the available literature measurements.
Original language | English |
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Publication status | Published - 2017 |
Externally published | Yes |
Event | 11th Asia-Pacific Conference on Combustion, ASPACC 2017 - Sydney, Australia Duration: Dec 10 2017 → Dec 14 2017 |
Conference
Conference | 11th Asia-Pacific Conference on Combustion, ASPACC 2017 |
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Country/Territory | Australia |
City | Sydney |
Period | 12/10/17 → 12/14/17 |
ASJC Scopus subject areas
- Condensed Matter Physics
- Energy Engineering and Power Technology
- Fuel Technology
- General Chemical Engineering