1. Computational Investigation of Point Defect Formation and Migration in Nuclear Fuels

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   total: updated 07 Jun 2013
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   08 Mar 2012 | Online Presentations | Contributor(s): Susan Sinnott

   The stabilities of selected fission products are investigated as a function of stoichiometry in uranium oxide. The approach is density functional theory (DFT) that is used to calculate the incorporation and solution energies of solid and gaseous fission products at the anion and cation vacancy …

2. Hyper-REBO

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   total: updated 19 Jun 2013
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   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

3. Atomistic Modeling of the Mechanical Properties of Nanostructured Materials

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   total: updated 07 Jun 2013
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   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.

4. Fouling Mechanisms in Y-shaped Carbon Nanotubes

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   total: updated 03 May 2013
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   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 …

5. REBO

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   total: updated 19 Jun 2013
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   24 Jul 2006 | Tools | Contributor(s): Wen-Dung Hsu, SeongJun Heo, Jing Xu, Susan Sinnott

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