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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 (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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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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References

Pederson, M. R. and Broughton, J. Q., Phys. Rev. Lett., 69, 2689 (1992).Google Scholar
2.P. Ajayan, M. and Iijima, S., Nature, 361, 333 (1993).Google Scholar
3. Dujardin, E., Ebbesen, T. W., Hiura, H., and Tankgaki, K., Science, 265, 1850 (1994).Google Scholar
4. Ugarte, D., Châtelain, A., and Heer, W. A. de, Science, 274, 1897 (1996).Google Scholar
5. Terrones, M., Grobert, N., Hsu, W. K., Zhu, Y. Q., Hu, W. B., Terrones, H., Hare, J. P., Kroto, H. W., and Walton, D.R. M., MRS Bull., 24 (8), 43 (1999).Google Scholar
6. Tsang, S. C., Chen, Y. K., Harris, P. J. F., and Green, M. L. H., Nature, 372, 159 (1991).Google Scholar
7. Stuart, S. J., Tutein, A. B., and Harrison, J. A., J. Chem. Phys., 112, 6472 (2000).Google Scholar
8. Brenner, D. W., Phys. Rev. B, 42, 9458 (1990); 46; 1948 (1992).Google Scholar
9. Brenner, D. W., Harrison, J. A., White, C. T., and Colton, R. J., Thin Solid Films, 206, 20 (1991).Google Scholar
10. Safarik, I. and Strausz, O. P., Res. Chem. Intermediat., 22, 275 (1996).Google Scholar
11. Xiao, Y. T., Longo, J. M., Hieshima, G. B., and Hill, R. J., Ind. Eng. Chem. Res., 36, 4033 (1997).Google Scholar