Contract W911NF-09-1-0486 (University of Florida-Gainsville)

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.

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Document Details

Document Type
Technical Report
Publication Date
Dec 07, 2012
Accession Number
ADA584743

Entities

People

  • Rodney J. Bartlett

Organizations

  • University of Florida

Tags

Communities of Interest

  • Counter IED
  • Human Systems
  • Space

DTIC Thesaurus Topics

  • Abstracts
  • Agreements
  • Chemical Compounds
  • Chemical Engineering
  • Chemistry
  • Computational Chemistry
  • Decomposition
  • Department Of Defense
  • Electronic Structure Theory
  • Energetic Materials
  • Engineering
  • Explosives
  • Mathematics
  • Physical Chemistry
  • Quantum Chemistry
  • Students
  • Universities

Readers

  • Military Engineering.
  • Quantum Chemistry
  • Systems Analysis and Design

Technology Areas

  • Space