Accession Number:

ADA499613

Title:

Accurate Theoretical Predictions of the Properties of Energetic Materials

Descriptive Note:

Final rept. 25 Sep 2004-20 Jun 2008

Corporate Author:

MISSOURI UNIV-COLUMBIA OFFICE OF SPONSORED PROGRAMS ADMINISTRATION

Personal Author(s):

Report Date:

2008-09-18

Pagination or Media Count:

32.0

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 theoreticalcomputational 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.

Subject Categories:

  • Physical Chemistry

Distribution Statement:

APPROVED FOR PUBLIC RELEASE