Accelerated dynamics simulations of nanotubes.

Conference · Tue Jan 01 00:00:00 EST 2002

OSTI ID:976095

Uberuaga, B P ^[1]; Stuart, S J ^[2]; Voter, A F

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1. Blas Pedro
2. Steve J.

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.

• Research Organization: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
• Sponsoring Organization: USDOE
• OSTI ID: 976095
• Report Number(s): LA-UR-02-1092; TRN: US201009%%346
• Resource Relation: Conference: Submitted to: 2002 International Conference on Computational Nanoscience, Puerto Rico, April 21-25, 2002
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
77 NANOSCIENCE AND NANOTECHNOLOGY
99 GENERAL AND MISCELLANEOUS//MATHEMATICS, COMPUTING, AND INFORMATION SCIENCE
CARBON
NANOTUBES
RUPTURES
TEMPERATURE DEPENDENCE
DYNAMICS