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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