Hydrocarbon reactions in carbon nanotubes: Pyrolysis

Molecular dynamics simulations have been used to study the pyrolysis of eicosane (C₂₀H₄₂) both in the gas phase and when confined to the interior of a (7, 7) carbon nanotube. A reactive bond-order potential was used to model the thermal decomposition of covalent bonds. The unimolecular dissociation is first-order in both cases. The decomposition kinetics demonstrate Arrhenius temperature dependence, with similar activation barriers in both geometries. The decomposition rate is slower by approximately 30% in the confined system. This rate decrease is observed to be a result of recombination reactions due to collisions with the nanotube wall.