Accession Number : ADA571894


Title :   General, Unified, Multiscale Modeling to Predict the Sensitivity of Energetic Materials


Descriptive Note : Final rept. 1 Jun 2005 - 31 May 2011


Corporate Author : MISSOURI UNIV-COLUMBIA DEPT OF CHEMISTRY


Personal Author(s) : Thompson, Donald L ; Sewell, Thomas D ; Brenner, Donald ; Stuart, Steven J ; Cagin, Tahir


Full Text : http://www.dtic.mil/dtic/tr/fulltext/u2/a571894.pdf


Report Date : 05 Oct 2011


Pagination or Media Count : 269


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.


Descriptors :   *ENERGETIC PROPERTIES , *MATERIALS , *MODELS , *SENSITIVITY , ANISOTROPY , CHARGE TRANSFER , CRYSTALLIZATION , CUBANES , DEFORMATION , DENSITY FUNCTIONAL THEORY , EQUATIONS OF STATE , HIGH EXPLOSIVES , HYDROCARBONS , METHANE , MOLECULAR DYNAMICS , NITROMETHANE , PLASTIC BONDED EXPLOSIVES , RDX , SHOCK , SHOCK WAVES , THERMODYNAMICS , THERMOMECHANICS , VOIDS


Subject Categories : Physical Chemistry
      Ammunition and Explosives


Distribution Statement : APPROVED FOR PUBLIC RELEASE