Theoretical Studies of Nitramine Crystals
Final rept. 1 Apr 2001-30 Sep 2002
OKLAHOMA STATE UNIV STILLWATER
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Research performed over the period April 1, 2001 - September 30, 2002 supported by the U.S. Army Research Office is described. This research program is concerned with the development of theoretical methods and computer codes for simulating fundamental processes in energetic materials. The work is being carried out in collaboration with Dr. Betsy M. Rice at ARL. The work during this report period focused on the following The development and demonstration of methods and computer codes for calculating rates of physical and chemical processes in many-atom systems by Monte Carlo variational transition-state theory. Specifically, we demonstrated the methods and codes by calculating rates of atomic diffusion on metal surfaces for comparison with data in the literature.
- Physical Chemistry
- Atomic and Molecular Physics and Spectroscopy