The soot emission during fuel pyrolysis is harmful to
the human
health, environment, and engine fuel efficiency. In this work, the
effect of methanol addition on soot inhibition of n-decane pyrolysis was investigated both theoretically and experimentally.
Thermal cracking and coking experiments of n-decane
show that the coke mass decreases significantly with methanol addition.
Molecular dynamics (MD) simulations indicate that the oxidative radicals
(OH, HCO, and CH2OH) from the methanol additive will oxidize
the key precursors (such as C2H2, C3H3, and C5H5) of polycyclic aromatic
hydrocarbons (PAHs) to stable oxides. Six key reactions were determined
and found to play a key role in inhibiting the soot formation. The
corresponding kinetic parameters were calculated at the CCSD(T)/CBS
level for kinetic simulations by adding to the CRECK model. The simulation
results show that the mole fractions of C2H2, C3H3, C5H5, and BINs
decrease significantly with methanol addition. It indicates that the
methanol addition can inhibit the soot formation, which is in good
agreement with the experimental findings. We hope that this comprehensive
work can provide significant information for soot inhibition.