The Effect of Temperature Control on the Mechanical Behavior of Carbon Nanotubes

By SeongJun Heo1, Susan Sinnott1

1. University of Florida

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Abstract

The effect of thermostat configurations on the mechanical behavior of empty and butane (n-C4H10) filled (10,10) carbon nanotubes (CNTs) is examined using classical, atomistic, molecular dynamics (MD) simulations. In particular, the influence of different types of thermostats, relative numbers of thermostat atoms, and rates of deformation are considered. The compressive forces on the atoms are calculated using the second generation reactive bond-order (REBO) potential.

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Researchers should cite this work as follows:

  • SeongJun Heo; Susan Sinnott (2006), "The Effect of Temperature Control on the Mechanical Behavior of Carbon Nanotubes," http://nanohub.org/resources/1140.

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