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

• 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

n-Octanol is a new promising fuel which is considered as an alternative to conventional diesel. In order to understand the combustion characteristics of n-octanol, reactive molecular dynamics (ReaxFF MD) simulation of n-octanol has been carried out at temperatures from 2000 to 4000 K with equivalence ratios ranging from 0.5 to 2.0. Ethylene and formaldehyde have been found to be major intermediates in the oxidation of n-octanol which is in agreement with the available experimental data. Reaction mechanisms have been proposed for the formation of major intermediates (C2H4 and CH2O) and final products (CO and CO2) from where it is revealed that intermediates are mainly consumed by the build-up of hydroxyl and hydroperoxyl radicals. It was observed that the CO and CO2 formation from formaldehyde and ethylene starts with the attack of molecular oxygen or hydroxyl radical or hemolytic OH bond cleavage. Overall, a good qualitative agreement with the available experimental data in terms of product distribution has been found. The results indicate that ReaxFF MD simulations can give a detailed description of the reaction mechanism and product distribution for the combustion for oxygenated fuel such as octanol.