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.
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