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

In the spring semester of 2024, 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. Mohamed Abdelaty (Chem) - Virtual Discovery of a Novel Natural GLP Agonist for Diabetes Management
  2. Bright Daniel (Chem) - Adsorption Behavior of Flare Gas Components on Natural Polymers: Insights from Atomistic MD Simulations.
  3. Claude De Lamater-Brotherton (Bredesen) - Attempts in Dendrite Growth on Single Grain Ni-alloy
  4. Sarah Godfrey (MSE) - Molecular Dynamics: An Investigation of Cobalt Sputtering Rate on Aluminum
  5. Augusta Igbudugbu (CBE) - Silica Nanoparticles Simulation with Polyisoprene Polymer Chains: A Comparative Study.
  6. Danni Li (CEE) - Molecular Dynamics Simulation of a Styrene Butadiene Rubber (SBR) Asphalt and Construction of Double-Layer Mixture System
  7. Katie Loughlin (MSE) - Movement of Caged O2- in Ca12Al14O33
  8. Damilola Ojedeji (CBE) - Role of Butanol as a Cosurfactant in Micromeulsion: A molecular dynamic study
  9. Esther Oluwasanmi (Chem) - Investigating the Interaction of Carbon Dioxide and Unsaturated Aromatic Hydrocarbons through Molecular Dynamics Simulations
  10. Brody Quebedeaux (Chem) - Chromium Diffusion into Nickel Surface
  11. Mohsen Samandari (MSE) - Grand Canonical Monte Carlo simulation of CO2 in bulk and adsorbed phase
  12. Utham Suresh (Chem) - Adsorption of nitrogen dioxide and nitrogen mixtures on Graphene
  13. Yuan Yuan (Food Science) - Identification of an antifreeze albumin protein from wheat flour and insights from molecular dynamics simulation

posted: May, 2024.
updated: May, 2024.