A. Bharti, Tamal Banerjee
Nov 1, 2016
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0
Influential Citations
36
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Journal
Fuel Processing Technology
Abstract
Abstract 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 (C 2 H 4 and CH 2 O) and final products (CO and CO 2 ) 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 CO 2 formation from formaldehyde and ethylene starts with the attack of molecular oxygen or hydroxyl radical or hemolytic O H 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.