Electronic State Decomposition of Energetic Materials and Model Systems
Abstract
Energetic materials of many different varieties (e.g., nitramines [RDX, HMX, CL20], high nitrogen content species [e.g., DAATO, tetrazines, tetazine N-oxides, furazans, tetrazoles] and others) are studies in order to explicate their detailed molecular decomposition dynamics kinetics, and mechanisms. This molecular level understanding is essential in order to determine their fundamental energy storage and release properties and behavior for fuels, explosives, and energy storage systems. The molecules are placed in the gas phase for isolation by matrix assisted laser desorption, cooled in a supersonic expansion, and excited for ignition by single photon absorption. Nano- and femto-second spectroscopy are carried out in the energetic and model systems to elucidate and compare their behavior. Theoretical studies are carried out to understand the electronic potential energy surfaces and their interactions for the decomposition mechanisms. These states interact at conical intersections, which control the energy release mechanisms. New compounds can be suggested to enhance or control energetic behavior.
Document Details
- Document Type
- Technical Report
- Publication Date
- Nov 17, 2010
- Accession Number
- ADA545202
Entities
People
- Elliot R. Bernstein
Organizations
- Colorado State University