Comparing AI-REBO and ReaxFF: Single Carbon Nanotube Approaches Thermal Equilibrium

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Uploaded by on Jul 3, 2009

Results of simulations of a carbon nanotube approaching thermal equilibrium using different force fields ReaxFF (left) and AI-REBO (right) are shown. The calculations are in acceptable agreement- ~10% difference in total energy at ~460K.

Files for running these simulations are available at the link below:

http://www.njolee.net/LAMMPS/comp.zip

Category:

Science & Technology

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Standard YouTube License

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