Computational Chemistry Modeling of the Atmospheric Fate of Toxic Industrial Compounds (TICs)

Abstract

This paper describes the application of high performance computing to the prediction of the rate constants of reactions occurring in the troposphere involving toxic industrial compounds. The methods we employ use a combination of quantum chemistry and quantum dynamics to calculate the kinetics of the reactions under investigation. Our accomplishments from the past year are presented and discussed.

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Document Details

Document Type
Technical Report
Publication Date
Jun 01, 2007
Accession Number
ADP023773

Entities

People

  • Daniel Curran
  • Decarlos E. Taylor
  • Douglas Burns
  • Joseph Vasey
  • Keith Runge
  • Margaret M. Hurley
  • Marshall Cory
  • Steven W. Bunte

Organizations

  • United States Army Research Laboratory

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Air Force
  • Atmospheric Chemistry
  • Chemical Compounds
  • Chemical Kinetics
  • Chemical Synthesis
  • Chemistry
  • Computational Chemistry
  • Computers
  • Curvature
  • Department Of Defense
  • Detectors
  • Dynamics
  • Energy
  • High Performance Computing
  • Organic Compounds
  • Organophosphorus Compounds
  • Quantum Chemistry

Readers

  • Agricultural Chemistry/Soil Science
  • Combustion science or combustion engineering.
  • Computational Fluid Dynamics (CFD)

Technology Areas

  • Quantum Computing