Abstract
Molecular dynamics simulations of ethylene polymerization have been performed using a chemically realistic, reactive potential. These simulations have been performed in the bulk liquid and in the interior of both (10,10) and (7,7) nanotubes as a means of investigating the effects of nanoscale confinement on the polymerization reaction. The structure of the resulting polymer was found to be similar in the bulk and in the (10,10) tube at the elevated temperatures investigated, while only very small oligomers were formed in the (7,7) tube. The reaction rate was substantially reduced in the nanotubes, when compared to the bulk, primarily as a result of spatial interference due to reaction products. These simulations have implications for the possible use of nanotubes as synthetic reaction vessels, as well as for the general understanding of association reactions in confined spaces.
| Original language | English |
|---|---|
| Pages (from-to) | T1.8.1-T1.8.6 |
| 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 donors of the Petroleum Research Fund, administered by the ACS, and to the Research Corporation for partial support of this research. Thomas Zacharia of Oak Ridge National Laboratory is also acknowledged for a generous donation of computer time.
| Funders | Funder number |
|---|---|
| Research Corporation for Science Advancement | |
| American Chemical Society | |
| American Chemical Society Petroleum Research Fund |