The development and use of Reactive Molecular Dynamics (RMD) simulation in the Computational Materials Research Group at the University of Tennessee is an ongoing research effort, funded by the Department of Energy and the Air Force Office of Scientific Research. In the Chemical Engineering Department, the team has included Dr. David Keffer, Dr. Brian Edwards, Dr. Bangwu Jiang (a post-doc), and Myvizhi Esai Selvan (graduate student).

The interactive structures on these pages were created by Myvizhi Esai Selvan from molecular dynsmics simulations. The JavaScript code JSMol is used to view and interact with these structures. Therefore, a modern browser capable of running JavaScript is required. In 2014, Eleanor Leffler updated these pages from Chime to JSMol.

These pages also contain movies of the structures that can be viewed with your choice of avi/wmv player. These movies were created by Jun Mo Kim (graduate student).   In order to view the movie files (in avi/wmv format), you will require the following codec: TSCC codec.

• Structural Diffusion of protons in bulk H₂O/H₃O⁺
• movie for system with vehicular diffusion only (non-reactive MD) (xyz file)
  
• movie for system with vehicular and structural diffusion (reactive MD) (xyz file)
  
• movies comparing non-reactive and reactive MD results (avi files)
  

• thermal decomposition of bulk CF₃OCF₃
• ground state eigenmovies (xyz file)
  
• transition state eigenmovies (xyz file)