Fuel additives are widely used as
octane number improvers, oxygenates,
emission depressors, and corrosion inhibitors to promote combustion
processes of liquid fuel. In this work, six kinds of fuel additives, including ethanol, butanol,
dimethyl carbonate, dibutyl carbonate, methyl tert-butyl ether, and tri-tert amyl glycerol ether,
were studied by ReaxFF molecular dynamics simulations. The bond dissociation
reactions were found to be more dominant at the early stage than oxidation
reactions, which means the unimolecular reactions were the main pathways
of primary reactions in hydrocarbon combustion. The rate constants
of primary reactions of ethanol combustion were much smaller than
those of other systems, which were in good agreement with the product
distribution analysis and previous work. The main reaction pathway
and relative rate constants for all systems were evaluated. Four kinds
of main radicals, including ·CH3, ··CH2, ·OH, and ·HO2, were detected, and the
number variation with time are presented. The number of ·OH radicals
was the largest among those four radicals, and it was found to gradually
increase with time except for ether systems; the number of ·CH3 and ··CH2 radicals sharply increased
first and then gradually decreased. Hopefully, the results obtained
in this work will be helpful to future design and screening of new
fuel additives.