Solid state DFT methods and the property prediction of energetic materials

COMP 161

Jennifer A. Ciezak, AMSRD-ARL-WM-BD, US Army Research Laboratory, Aberdeen Proving Ground, MD 21005 and S. F. Trevino,, Weapons and Materials Research Directorate, U. S. Army Research Laboratory, AMSRD-ARL-WM-MA, Bldg 4600, Aberdeen Proving Grounds, MD 21005-5069.
There is a growing interest in developing a deeper understanding of the chemical and physical processes that lead to chemical decomposition of energetic materials. Decomposition has been proposed to result from transfer of thermal and mechanical energy into the internal degrees of freedom of the molecule. As such, a clear need exists for the vibrational characterization of energetic materials using both experimental and quantum chemical methods. Inelastic neutron scattering studies of several energetic materials will be presented in combination with solid-state DFT results to provide insight into both the molecular properties and crystalline environment. The results indicated that solid-state DFT methods could be applied to energetic molecules to obtain reliable results for molecular structure and vibrational spectra.

Poster Session -- Sponsored by Novartis Institutes for BioMedical Research
6:00 PM-8:00 PM, Tuesday, 30 August 2005 Washington DC Convention Center -- Hall A, Poster

8:00 PM-10:00 PM, Monday, 29 August 2005 Washington DC Convention Center -- Hall A, Sci-Mix

Division of Computers in Chemistry

The 230th ACS National Meeting, in Washington, DC, Aug 28-Sept 1, 2005