Accession Number : ADA481672


Title :   Computational Chemistry Toolkit for Energetic Materials Design


Descriptive Note : Conference paper


Corporate Author : ARMY RESEARCH LAB ABERDEEN PROVING GROUND MD


Personal Author(s) : Byrd, Edward F ; Hurley, Margaret M ; Rice, Betsy M


Full Text : https://apps.dtic.mil/dtic/tr/fulltext/u2/a481672.pdf


Report Date : Nov 2006


Pagination or Media Count : 7


Abstract : A computational chemistry toolkit is presented, demonstrating the ability to predict properties related to performance or hazard of these materials. The purpose of this toolkit is to allow the design and assessment of advanced energetic materials before investing in synthesis. Newly developed methods are presented to treat emerging exotic high-nitrogen systems considered as candidates for insensitive and environmentally-friendly advanced energetic materials.


Descriptors :   *ENERGETIC PROPERTIES , *COMPUTATIONAL CHEMISTRY , *HAZARDOUS MATERIALS , *SOFTWARE TOOLS , INSENSITIVE EXPLOSIVES , NITROGEN , SYNTHESIS , SYMPOSIA


Subject Categories : Physical Chemistry
      Numerical Mathematics


Distribution Statement : APPROVED FOR PUBLIC RELEASE