Tribological Properties of Carbon Nanotube Bundles
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03 Apr 2006 | Online Presentations | Contributor(s): SeongJun Heo, Susan Sinnott
The tribological properties of carbon nanotube(CNT) bundles are investigated in this research using classical molecular dynamics(MD) simulations. Bundle of hollow single walled CNT or CNT filled with C60 is placed between two hydrogen-terminated amorphous diamond-like carbon(DLC) substrates. The...
The Effect of Temperature Control on the Mechanical Behavior of Carbon Nanotubes
29 Mar 2006 | Online Presentations | Contributor(s): SeongJun Heo, Susan Sinnott
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...
REBO
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24 Jul 2006 | Tools | Contributor(s): Wen-Dung Hsu, SeongJun Heo, jing xu, Susan Sinnott
Reactive Empirical Bond-Order (REBO) potential is a many-body expression optimized for modeling covalently bonded materials, such as carbon and silicon, in large-scale atomistic simulations
Orientational Dependence of Friction in Polyethylene
16 Apr 2007 | Online Presentations | Contributor(s): SeongJun Heo
The frictional properties of polyethylene polymer are investigated by using classical molecular dynamics simulations. Especially, the sliding orientational effect is considered in this study. The results of polyethylene are also compared to those of polytetrafluoroethylene(PTFE).
Hyper-REBO
26 Apr 2007 | Tools | Contributor(s): Xufeng Wang, Susan Sinnott, jing xu, SeongJun Heo, Wen-Dung Hsu
Second-generation reactive empirical bond order(REBO)potential energy expression for hydrocarbons
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