Reactive force field simulation studies on the combustion behavior of n-octanol
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文摘

H-abstraction reaction initiated by O2 molecules

Ethylene and formaldehyde get generated as major intermediates.

Intermediates transform to hydroxyl and hydroperoxyl radicals.

CO and CO2 get materialized at a comparable rate for low temperature (3000 K).

Reaction mechanism formulated based on C2H4, CH2O, CO and CO2

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