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Hydrocarbon Reactions in Carbon Nanotubes: Pyrolysis

Published online by Cambridge University Press:  21 March 2011

Steven J. Stuart ,
Brad M. Dickson ,
Donald W. Noid  and
Bobby G. Sumpter
Steven J. Stuart
Affiliation:
Department of Chemistry, Clemson University, Clemson, SC 29634-0973, USA.
Brad M. Dickson
Affiliation:
Department of Chemistry, Clemson University, Clemson, SC 29634-0973, USA.
Donald W. Noid
Affiliation:
Department of Chemistry, Clemson University, Clemson, SC 29634-0973, USA.
Bobby G. Sumpter
Affiliation:
Chemical and Analytical Science Division, Oak Ridge National Laboratory, Oak Ridge, TN 37830, USA
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Abstract

Molecular dynamics simulations have been used to study the pyrolysis of eicosane (C2042 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.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 651: Symposium T – Dynamics in Small Confining Systems V , 2000 , T7.15.1.
Copyright
Copyright © Materials Research Society 2001

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