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

In the spring semester of 2018, 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. Sherif Amer (EECS) - Reliability Analysis of Transition Metal Oxide Memristors
  2. Mahdi Boudaghi-Khajehnobar (MABE) - Study of the Dynamics of Short Chain Linear Polymers in a Semi-Dilute Solution
  3. Xuesong Fan (MSE) - Molecular Dynamics Simulation for Uniaxial deformations in Zr50Cu40Al10
  4. Camera Foster (MSE) - Using Different Interatomic Potentials to Calculate the Diffusion Coefficient of Impurity Atoms in Liquid Silicon
  5. Valerie García-Negrón (MSE) - MD Simulation for sodium-graphite in battery systems using Reactive Force Field
  6. Dayton Kizzire (MSE) - Interfacial Na-ion Localization in Hierarchical Carbon Anodes
  7. Ka Hung Lee (CIRE) - Ionic Conductivity of Yttria-stabilized Zirconia (YSZ) at Various Levels of Doping
  8. Matt Loyd (MSE) - Effect of Temperature on Bulk Modulus of UxTh1-xO2
  9. Xubo Luo (CBE) - Molecular Dynamics Simulatin of Polymeric Ionic Liquid
  10. Zongyang Lyu (MSE) - Molecular Dynamics Simulation of FeNiCr Alloys
  11. Karthika Madathil (CBE) - Molecular Dynamics Simulation for Determining Viscosity of Binary Mixtures of Simple Fluids
  12. Robert Minneci (MSE) - Wetting of Copper Nanoparticles on Copper 110 Surface with EAM
  13. Eric Novak (MSE) - Hydride Ion Diffusion in Palladium Hydride
  14. Hyojin Park (MSE) - MD Simulation: Simulating a NiAl-B2 Alloy System with Embedded-Atom Method (EAM) Potential
  15. Nobahar Shahidi (CBE) - Diffusion of Ethane in Polystyrene
  16. Clifton Sluss (MSE) - Examination of Hydrogen in Platinum Catalysts
  17. Jordan Sutton (MSE) - MD Simulation of Liquid Solid Interface Velocity
  18. Mohmad Thakur (CEE) - Estimation of Contact Angle of Soil Water Interface Using Molecular Dynamics Simulation
  19. Jacob Townsend (Chem) - Structure and Gas Diffusivity in 1-Ethyl-3-Methyl-Imidazolium Hexafluorophosphate
  20. Quan Vuong (CIRE) - Structures of Trp-cage Protein in Gas Phase
  21. Leo Zella (MSE) - Forming Ni50Pt50 Metallic Glass with LJ/EAM Hybrid Potential
  22. Zhenghao Zhu (CBE) - Molecular Dynamics Study of the Structure and Diffusivity of Imidazolium-based Ionic Liquids

posted: April, 2018.
updated: April, 2018.