General, Unified, Multiscale Modeling to Predict the Sensitivity of Energetic Materials
Abstract
This report describes the accomplishments for the MURI grant "General, Unified, Multiscale Modeling to Predict the Sensitivity of Energetic Materials" (Grant No. 48101-EG-MUR). This was a comprehensive theoretical/computational research program to develop, validate, benchmark, and apply methods and models to provide predictive capabilities for energetic materials. The thrust of the work was 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
- Oct 05, 2011
- Accession Number
- ADA571894
Entities
People
- Donald L. Thompson
- Donald W. Brenner
- Steven J. Stuart
- Tahir Çağin
- Thomas D. Sewell