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MSE 614: Modeling & Simulation in Materials Science & Engineering: Classical Mechanics

In the spring semester of 2016, graduate students from seven departments and programs at the University of Tennessee took a course in Classical Molecular Dynamics Simulation offered by Professor David Keffer. As part of their final project, the students identified a system of interest to them, formulated a problem statement and investigated it using MD simulation implemented in LAMMPS. The project had three deliverables: (1) a written report, (2) a poster presented during an in-class poster session and (3) an interactive webpage featuring a structure or animation from their simulation. This page presents the webpages from this final project.

Note: Since the JSMol JavaScript renders the interactive structures on the fly, some of these structures may take up to 30 seconds to load. Be patient. All these pages work.

  1. Ashleigh Barnes (Chem) - Evaluation of Graphite Nanofilters for Biogas Purification
  2. Andrea Becker (Chem) - Movement of Benzenedithiol on an FCC(111) Au Surface
  3. Randi Beil (Chem) - Energy of Argon-Krypton Interactions
  4. Isaac Bredeson (MSE) - Spinning Argon Droplets
  5. Peiyong Chen (MSE) - MD Simulation: Simulating a High-entropy Alloys System with Embedded Atom Method Potential
  6. Harkiran Dhah (Chem) - Vibrations of Hydrogen Chloride in Solid Ne Crystal
  7. Yongjie Ding (CEE) - Simulation of Shear Viscosity of Asphalt Using NEMD Methods
  8. Matt Dutra (Chem) - Investigation into the Effects of Nanoconfinement on the Ionic Liquid [EMIM]+[Cl]-
  9. Sara Isbill (Chem) - Methane Dissociation on V(100): A Molecular Dynamics Study
  10. Marie Kirkegaard (CIRE) - Dynamics of Hydrated Uranyl Fluoride
  11. Chang Liu (CIRE) - Investigation of graphene nanoribbons under uniaxial tension
  12. Mansi Lu (CEE) - MD Simulation of Asphaltene and Trichloroethylene (TCE) System
  13. Andrew Lubimtsev (MSE) - Oxygen Diffusion in Perovskites with Sr-doping Induced Oxygen Vacancies
  14. Artem Maksov (CIRE) - Adsorption of H2O and O2 molecules on ZnO surface: Effects of Zn and O vacancies
  15. Drew Marable (MABE) - Convection Heat Transfer in Graphene Nanochannel
  16. Baker Martin (CBE) - Determination of Extension Distance of Amino Acid Linker for Photosystem I and Hydrogenase Fusion
  17. Carly McKown (CIRE) - Nanometer Scale Size and Cross-sectional Dependence of Elastic Modulus of Silicon Pillars
  18. Kristian Myhre (CIRE) - Superionic conduction in beta''-alumina
  19. Ali Yousefzadi Nobakht (MABE) - Calculating Interfacial Thermal Resistance Between Graphene and Silicon Substrate
  20. Hassan Rezayat (MABE) - Simulation of Heat Affected Zone Martensite Tempering using Molecular Dynamics in LAMMPS
  21. John Salasin (MSE) - Occlusion Induced Disorder in Calcium Aluminate Nanocages
  22. Brandon Shaver (MSE) - Atomic Frictional Sliding of Cubic Indenter on Aluminum Substrate
  23. Weimin Song (CEE) - Multicomponent Asphalt
  24. Jeremy Tisdale (MSE) - Molecular Dynamics Simulation of Thermal Conductivity of Carbon Nanotubes
  25. Jiaqi Wang (MABE) - Sintering Dynamics of Different-Sized Cu-Ag Core-Shell Nanoparticles under Various Temperature
  26. Shao-Yu Wang (MSE) - Molecular Dynamics Simulation for Grain-boundary Diffusion Coefficient of Body Centered Cubic Iron
  27. Liubin Xu (MSE) - Nanoindentation of Few-layer Graphene

posted: April, 2016.
updated: April, 2016.