Atomistic Modeling of the Mechanical Properties of Nanostructured Materials
16 Apr 2007 | Online Presentations | Contributor(s): SeongJun Heo, Susan Sinnott
The mechanical properties of carbon nanotubes are studied by using classical molecular dynamics simulations. Especially, the effects of filling, temperature, and functionalization on CNT's tensional and twisting properties are considered in this study.
Bending Properties of Carbon Nanotubes
21 Mar 2006 | Online Presentations | Contributor(s): SeongJun Heo, Susan Sinnott
The effect of filling carbon nanotubes on the mechanical, especially bending, behavior of empty and filled (10,10) carbon nanotubes (CNTs) is examined using classical, atomistic, molecular dynamics (MD) simulations. In particular, influences of different filling materials like C60 or other CNT and different temperature are considered. The bending force and the deflection are investigated using the second generation reactive bond-order (REBO) potential.
Fouling Mechanisms in Y-shaped Carbon Nanotubes
04 Apr 2007 | Online Presentations | Contributor(s): Jason Myers, SeongJun Heo, Susan Sinnott
In the modern pharmaceutical and chemical industries, solutions of extremely high purity are needed. Current filtration methods are reaching the limits of their abilities, so new filters must be developed. One possible filter is a Y-shaped carbon nanotube (Y-tube). By changing the sizes of the arms of the Y-tube, custom molecular filtration is theoretically possible. Through the use of REBO molecular dynamics simulations, this is tested.
Y-tubes of different size and chirality are used ...
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
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).