Accurate Theoretical Predictions of the Properties of Energetic Materials
Abstract
This report describes the progress and accomplishments for the period September 25, 2004 to July 31, 2008 for the MURI grant "Accurate Theoretical Predictions of the Properties of Energetic Materials" (No. DAAD19-02-1-0176). This is a comprehensive theoretical/computational research program to develop, validate, benchmark, and apply methods and models that will provide predictive capabilities for energetic materials. The thrust of the work is the development of atomic-level models and ab initio quantum chemistry methods that are generally applicable to the chemical decomposition of condensed-phase energetic materials under extreme conditions. The approaches include quantum mechanics, molecular modeling, Monte Carlo, and molecular dynamics, to yield state-of-the-art methods specifically designed for and tailored to target DoD energetic materials research needs.
Document Details
- Document Type
- Technical Report
- Publication Date
- Sep 18, 2008
- Accession Number
- ADA499613
Entities
People
- Donald L. Thompson
Organizations
- University of Missouri