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

In the spring semester of 2022, graduate students from several 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, a couple of these structures may take up to 15-20 seconds to load. Be patient. All these pages work.

  1. Ali Al-Najada (CBE) - Molecular Dynamic Simulation of DNA Polymer
  2. Ajay Dwivedi (CBE) - Molecular Dynamics Simulation of Polyphenylene oxide (PPO)-PA at different hydration levels
  3. Austin Houston (MSE) - Implantation of Se2,9 Clusters into WS2 Monolayer to Form Janus Structure
  4. Andrew Patchen (CEE) - Modeling a Realistic C-S-H Structure in LAMMPS
  5. Cameron Hilliard (MSE) - Using Molecular Dynamics to Simulate Fiber Reinforcement Effects on Tensile Properties in Silicon Carbide
  6. Elizabeth Heon (MSE) - Tensile Deformation and Crack Propagation in FCC Copper
  7. Joey Michaud (CEE) - Epoxy/Amine Mixture at Room Temperature Built with PackMol
  8. Bert Rodriguez (MSE) - A molecular dynamics study of organosolv lignin: a simulation for thermal property analysis
  9. Juntan Li (MSE) - Structure of the fcc-bcc iron interface studied by molecular dynamics
  10. Jake Perez (EPS) - Comparing Simulations of Methionine Aminopeptidase in LAMMPS and GROMACS
  11. Matthew Curry (Chemistry) - Hydrogen dissociation in molecular junctions containing 1,4-benzenedithiol
  12. Matthew Flynn-Hepford (MSE) - Modeling TiO2-x Memristors Using Molecular Dynamics Simulations
  13. Virginia White (Chemistry) - Molecular Dynamics Simulation of Arsenic Selenide Glass Thin Films
  14. Varuna Pathirage (Chemistry) - A Study on configurations of carbon dioxide and nitrogen containing heterocyclic molecules
  15. Rohit Ghanta (CBE) - Simulation of silica nanoparticle in 20mer chains of Polysioprene(PI)
  16. Tobias Robertson (Chemistry) - Diffusion of Acetylene and Nitrous Oxide in MOF-508a
  17. Tyler Walker (Bredesen) - Computational Structure-Function Relationships for the CRISPR-Cas9 HNH Domain
  18. William Henken (CEE) - Modeling of Sizing Mixtures
  19. Yipeng Tang (MSE) - EAM potential for MD simulation Cu-Ag alloy

posted: May, 2022.
updated: May, 2022.