Introduction to Carbon Nanotube Electronics
12 Oct 2005 | Learning Modules | Contributor(s): Susan Sinnott
Carbon nanotubes (CNT) have interesting, structure-dependent electronic properties. In particular, CNTs can be a metallic or semiconducting depending on the way in which the carbon atoms are arranged in the CNT walls. The purpose of this learning module is to familiarize students with the basic concepts associated with CNT electronic properties. It begins with a pre-test to assess initial student knowledge of the topic, followed by a presentation and reading material on the electronic properties of CNTs. This is followed by some exercises that utilize the CNTbands tool on the nanoHUB for computing key electronic properties of CNTs. Finally, a post-test is administered to determine the degree to which the module assisted in student learning of the fundamental concepts associated with the electronic properties of CNTs.
Introduction to Nanofluidics
26 May 2005 | Learning Modules | Contributor(s): Susan Sinnott
The purpose of this learning module is to introduce students to some fundamental concepts in Nanofluidics. The module includes a pretest (without keys), a presentation, reading materials on Nanofluidics, links to the REBO simulation tool on the nanoHUB along with necessary instructions for running the simulation, and a quiz that includes keys and feedback.
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.
Molecular Dynamics Simulations with the Second-Generation Reactive Empirical Bond Order (REBO) Potential
02 Apr 2006 | Online Presentations | Contributor(s): Wen-Dung Hsu, Susan Sinnott
In this presentation, the molecular dynamics (MD) simulation will be introduced first. The applications of MD simulation, the procedure of MD simulation and some speed-up methods in MD simulation will be talked. Then the bond order potentials which are capable to predict bond breaking and new bond formation will be talked and also how they be improved to the newer versions will be included. At last the input files, output files and some solutions for the error messages in REBO code will be mentioned.
Computational Investigation of Point Defect Formation and Migration in Nuclear Fuels
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 sites, at the divacancy, and at the bound Schottky defect...