Hydrocarbon reactions in carbon nanotubes: Pyrolysis

Steven J. Stuart; Brad M. Dickson; Donald W. Noid; Bobby G. Sumpter

Hydrocarbon reactions in carbon nanotubes: Pyrolysis

Steven J. Stuart, Brad M. Dickson, Donald W. Noid, Bobby G. Sumpter

Center for Nanophase Matls Sciences

Research output: Contribution to journal › Article › peer-review

1 Scopus citations

Abstract

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.

Original language	English
Pages (from-to)	T7.15.1-T7.15.6
Journal	Materials Research Society Symposium - Proceedings
Volume	651
State	Published - 2001

Cite this

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title = "Hydrocarbon reactions in carbon nanotubes: Pyrolysis",

abstract = "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.",

author = "Stuart, {Steven J.} and Dickson, {Brad M.} and Noid, {Donald W.} and Sumpter, {Bobby G.}",

year = "2001",

language = "English",

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pages = "T7.15.1--T7.15.6",

journal = "Materials Research Society Symposium - Proceedings",

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T1 - Hydrocarbon reactions in carbon nanotubes

T2 - Pyrolysis

AU - Stuart, Steven J.

AU - Dickson, Brad M.

AU - Noid, Donald W.

AU - Sumpter, Bobby G.

PY - 2001

Y1 - 2001

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=85010767455&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:85010767455

SN - 0272-9172

VL - 651

SP - T7.15.1-T7.15.6

JO - Materials Research Society Symposium - Proceedings

JF - Materials Research Society Symposium - Proceedings

ER -

Hydrocarbon reactions in carbon nanotubes: Pyrolysis

Abstract

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