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Hydrocarbon Reactions in Carbon Nanotubes: Pyrolysis

  • Steven J. Stuart (a1), Brad M. Dickson (a1), Donald W. Noid (a1) and Bobby G. Sumpter (a2)

Abstract

Molecular dynamics simulations have been used to study the pyrolysis of eicosane (C20 42 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.

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Hydrocarbon Reactions in Carbon Nanotubes: Pyrolysis

  • Steven J. Stuart (a1), Brad M. Dickson (a1), Donald W. Noid (a1) and Bobby G. Sumpter (a2)

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