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 |
| Event | Dynamics in Small Confining Systems V - Boston, MA, United States Duration: Nov 27 2000 → Nov 30 2000 |
Funding
Acknowledgement is made to the Research Corporation, and to the donors of the Petroleum Research Fund, administered by the ACS, for partial support of this research. Thomas Zacharia of Oak Ridge National Laboratory is also acknowledged for a generous donation of computer resources.
| Funders | Funder number |
|---|---|
| American Chemical Society | |
| American Chemical Society Petroleum Research Fund |