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

In the spring semester of 2026, 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 a few seconds to load. Be patient. All these pages work.

  1. Kwaku Acheampong (Chemical & Biomolecular Eng'g) - Interaction-Strength Dependence of CA-Domain Binding Selectivity in a Coarse-Grained Arp2/3 Model
  2. Matluck Afolabi (Chemical & Biomolecular Eng'g) - Supported Bimetallic Pt-Au vs Intermetallic Ni-Al Nanoparticles: Structural Features Predicted by Molecular Dynamics Simulations
  3. Saly Alammuri (Materials Science & Eng'g) - Strain Rate Effects on the Mechanical Behavior of CoCrFeNiTi0.2 High-Entropy Alloy: A Molecular Dynamics Study
  4. Aritra Banerjee (Genome Science and Technology) - Identification of Binding Motif of Anti-Freeze Protein using TIP4P-ice Water Model
  5. Prattay Datta (Mechanical & Aerospace Eng'g) - Role of Chemical Ordering in Melting Behavior and Surface Diffusion of AlCoCrFeNi High-Entropy Alloy Nanoparticles
  6. Ehsan Hemmasi (Chemical & Biomolecular Eng'g) - Effect of TFSI/FSI Anion Composition on Ion Coordination and Transport in PEO-Based Electrolytes
  7. Xiangyu Li (Biosystems Eng'g) - Potassium Nitrate Crystallization on Cellulose Surfaces During Water Evaporation
  8. Sean Moody (Energy Science & Eng'g) - Modeling Water Dynamics inside of Carbon Nanotubes
  9. Joseph Motto (Mechanical & Aerospace Eng'g) - Investigation of Two-Particle Sintering in AlCoCrFeNi High-Entropy Alloy Nanoparticles using LAMMPS
  10. Suryakanta Nath (Chemistry) - Curvature-Dependent Water Dynamics on Fe-N4 Doped Curved Graphene
  11. Adebola Omoyeni (Chemistry) - Nanofluidic Transport and Structural Layering of Water in Graphene Slit Pores
  12. Samuel Procopio (Chemical & Biomolecular Eng'g) - An Explicit Solvent Model of Coacervate Structure and Thermodynamics
  13. Kenneth Sanders (Nuclear Eng'g) - Molecular Dynamics Simulation of Overlapping Swift Heavy Ion Impacts in Lu2O3
  14. Abebaw Seyume (Chemistry) - Molecular Dynamics Simulation of Lithium and Sodium Ion Transport in Hard Carbon
  15. Anthony Tom (Nuclear Eng'g) - Growth of a<100> loop in by absorbtion of a/2<111> loop in bcc Iron
  16. Chris Webb (Materials Science & Eng'g) - Molecular Visualization of Maleated Polypropylene in Cellulose-Polypropylene Composites
  17. Adam Winschel (Materials Science & Eng'g) - Molecular Dynamics Simulation of Lithium and Sodium Ion Transport in Hard Carbon
  18. Andrew Wood (Civil Eng'g) - Molecular Dynamics Investigation of Phase Evolution in Tungsten-Rhenium Alloys Under Tensile Loading
  19. George Zhang (Materials Science & Eng'g) - <100> SIL formation from two 1/2<111> SILs under 1/2<111> edge dislocation

posted: May, 2026.
updated: May, 2026.