Nanotech 2002 Vol. 2
Nanotech 2002 Vol. 2
Technical Proceedings of the 2002 International Conference on Computational Nanoscience and Nanotechnology

Extended-Scale Atomistics Chapter 8

Accelerated Dynamics Simulations of Nanotubes

Authors: B. Uberuaga, S.J. Stuart and A.F. Voter

Affilation: Los Alamos National Laboratory, United States

Pages: 149 - 151

Keywords: carbon nanotubes, AIREBO, accelerated dynamics, TAD, parallel replica dynamics

We report on the application of accelerated dynamics techniques to the study of carbon nanotubes. We have used the parallel replica method and temperature accelerated dynamics simulations are currently in progress. In the parallel replica study, we have stretched tubes at a rate significantly lower than that used in previous studies. In these preliminary results, we find that there are qualitative differences in the rupture of the nanotubes at different temperatures. We plan on extending this investigation to include nanotubes of various chiralities. We also plan on exploring unique geometries of nanotubes.

ISBN: 0-9708275-6-3
Pages: 504