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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...
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
Atomistic Modeling of the Mechanical Properties of Nanostructured Materials
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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.
Fouling Mechanisms in Y-shaped Carbon Nanotubes
04 Apr 2007 | Online Presentations | Contributor(s): Jason, 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...
4.0 out of 5 stars
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
24 Jul 2006 | Tools | Contributor(s): Kunal Shah, Patrick Chiu, jing xu, Susan Sinnott
Parallel Molecular Dynamics (MD) code that models surfactant structures in water and at liquid/solid interfaces.
REBO Nanofluidics Exercise
10 May 2006 | Teaching Materials | Contributor(s): Susan Sinnott, Hetal Patel
Nanofluidics exercise showing the variation of energy and positionof methane and butane molecules flowing through an opened carbonnanotube as the system temperature and the length of the nanotubeare varied.
Molecular Dynamics Studies of Gaseous Transport
05 Apr 2006 | Online Presentations | Contributor(s): Ki-Ho Lee, Jason, Susan Sinnott
Carbon nanotubes (CNTs) have generated a great deal of interest due to their unique properties. In this study, we examine the transport properties of various nanotubes using REBO-MD to determine the effects of diameter and chirality on transport mode. Both oxygen and methane were diffused...
Tutorial on Using Micelle-MD
05 Apr 2006 | Online Presentations | Contributor(s): Patrick Chiu, Kunal Shah, Susan Sinnott
This is a tutorial using Micelle-MD. This includes the main capabilities, computation procedure, with format of files generated, and the simulation setup, which includes the material models implemented.
Mechanical Properties of Surfactant Aggregates at Water-Solid Interfaces
This is a talk on the mechanical properties of surfactant aggregates at water-solid interfaces using Micelle-MD. This includes silica indentations of micelles with comparison to experimental data and graphite indentation of Micelle.
Tribological Properties of Carbon Nanotube Bundles
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...
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...
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...
Irradiation and Nanomechanics of Multi-Walled Carbon Nanotubes
23 Mar 2006 | Online Presentations | Contributor(s): Sharon Pregler, Susan Sinnott
Irradiation of nanotube structures with electron and ion beams has been used to produce functionalized nanotubes and fundamentally new structures, including junctions. Here, we build on previous studies to investigate the low-energy electron and ion (Ar and CF3) beam irradiation of triple walled...
Engineering the Fiber-Matrix Interface in Carbon Nanotube Composites
23 Mar 2006 | Online Presentations | Contributor(s): Sharon 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...
Bending Properties of Carbon Nanotubes
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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...
Introduction to Carbon Nanotube Electronics
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12 Oct 2005 | Series | 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...
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...
15 Jun 2004 | Online Presentations | Contributor(s): Susan Sinnott