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.
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...
Computational Studies of Confined & Externally Flowing Gases on the Mechanical Properties of Carbon
08 Apr 2005 | Presentation Materials | Contributor(s): Susan Sinnott
Historically, molecular dynamics simulations have played an important role in elucidating the mechanical responses of carbon nanotubes to external forces. Here, they are used to explore the interactions of carbon nanotubes with gases that are either confined to the nanotube interiors or are external to the nanotubes.
Engineering the Fiber-Matrix Interface in Carbon Nanotube Composites
23 Mar 2006 | Online Presentations | Contributor(s): Sharon K. Pregler, Yanhong Hu, Susan Sinnott
Particle depositions on polymer and carbon substrates to induce surface chemical
modification are a growing research topic in particle-surface interactions due to
localized deposition energy and the high density of molecules impacting the surface.
Previous simulations have shown that particle beam deposition can induce crosslinking
between unfunctionalized carbon nanotubes and polymer chains resulting in increased
mechanical strength and improvements of thin-film growth of the composite.
Simulating irradiation can determine if the numbers of crosslinking and/or
functionalized groups are increased in a polymer-carbon nanotube composite. These
simulations include the irradiation of fluorocarbon particles and Ar on polymer-carbon
nanotube composite substrates. Molecular dynamic simulations are used to investigate
the irradiation of multiwalled carbon nanotubes and carbon nanotube composites using
reactive empirical bond-order (REBO) potential for hydrocarbons and fluorocarbons to
calculate the forces between the atoms at equilibrium. Variables include particle type
and composite structure. This study will determine if a substrate subjected to irradiation
can affect the shear modulus, tensile modulus, and other mechanical properties of the