Accurate Theoretical Prediction of the Properties of Energetic Materials

Abstract

This report describes the progress and accomplishments for the period June 1, 2002 to August 31, 2004 for the MURI grant "Accurate Theoretical Predictions of the Properties of Energetic Materials" (no. DAAD19-02-1-0176). This is a multi-university, 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.

Document Details

• Document Type: Technical Report
• Publication Date: Aug 31, 2004
• Accession Number: ADA426754

Entities

People

• Donald L. Thompson

Organizations

• Oklahoma State University–Stillwater

Tags

Communities of Interest

• Energy and Power Technologies

DTIC Thesaurus Topics

• Band Structures
• Burning Rate
• Chemical Compounds
• Chemical Reactions
• Chemistry
• Combustion
• Computational Chemistry
• Crystal Lattices
• Crystal Structure
• Decomposition
• Density Functional Theory
• Dissociation
• Energetic Materials
• Energy Transfer
• Materials Science
• Molecular Dynamics
• Quantum Chemistry

Readers

• Computational Modeling and Simulation
• Quantum Chemistry
• Technical Research and Report Writing.

Technology Areas

• Quantum Computing