Nano Science and Technology Institute
Nanotech 2002 Vol. 2
Nanotech 2002 Vol. 2
Technical Proceedings of the 2002 International Conference on Computational Nanoscience and Nanotechnology
Chapter 8: Extended-Scale Atomistics

Accelerated Dynamics Simulations of Nanotubes

Authors:B. Uberuaga, S.J. Stuart and A.F. Voter
Affilation:Los Alamos National Laboratory, US
Pages:149 - 151
Keywords:carbon nanotubes, AIREBO, accelerated dynamics, TAD, parallel replica dynamics
Abstract: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.
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