Documents in the NTIS Technical Reports collection are the results of federally funded research. They are directly submitted to or collected by NTIS from Federal agencies for permanent accessibility to industry, academia and the public.  Before purchasing from NTIS, you may want to check for free access from (1) the issuing organization's website; (2) the U.S. Government Printing Office's Federal Digital System website http://www.gpo.gov/fdsys; (3) the federal government Internet portal USA.gov; or (4) a web search conducted using a commercial search engine such as http://www.google.com.
Accession Number ADA584743
Title Contract W911NF-09-1-0486 (University of Florida-Gainsville).
Publication Date Dec 2012
Media Count 6p
Personal Author R. J. Bartlett
Abstract Ab initio coupled-cluster theory applied to nitramine explosives RDX, HMX, and CL20. Isomers identified, and follow-up work will focus on transition ststes and activation barriers for decomposition. All applications are made possible by the development of the massively parallel ACES III program system, that runs highly efficiently on the DoD High-Performance Computer Systems. The other direction for this project is to organize most explosive molecules in terms for their functional groups, using localized orbitals and the natural liner scaling coupled-cluster approach.
Keywords Ab initio theory
Cl20
Coupled-cluster theory
Deflagration to detonation
Hmx
Molecules
Nitramines
Rdx

 
Source Agency Non Paid ADAS
NTIS Subject Category 79A - Ammunition, Explosives, & Pyrotechnics
Corporate Author Florida Univ., Gainesville. Div of Sponsored Research.
Document Type Technical report
Title Note Final rept. 1 Sep 2009-31 Aug 2012.
NTIS Issue Number 1403
Contract Number W911NF-09-1-0486

Science and Technology Highlights

See a sampling of the latest scientific, technical and engineering information from NTIS in the NTIS Technical Reports Newsletter

Acrobat Reader Mobile    Acrobat Reader