Atomistic Simulations of Hyperthermal Collisions Between Closed-Shell Species and Organic and Inorganic Surfaces

Abstract

This final report describes the efforts to develop computational- chemistry technology aimed at enabling simulation of gas/surface collisions of interest to the US Air Force that have been carried out under contract FA9550-06-1-0165. The report includes advances in three separate, but complementary lines of research that had the overarching goal of performing atomistic simulations of high-energy collisions between gases and surfaces with unprecedented levels of accuracy. These three lines are: (1) Development of specific-reaction- parameters semiempirical Hamiltonians for the study of the dynamics of radical+alkane reactions, (2) Classical-trajectory simulations of hyperthermal collisions between closed-shell Ar atoms and perfluorinated organics, and (3) Investigation of energy exchange in collisions of closedshell gases with alkanethiolate self-assembled monolayers. The principal outcome of this project was the advancement of computational- chemistry techniques that can be used to simulate chemical reactions occurring on and around spacecraft in orbit with accuracy.

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Document Details

Document Type
Technical Report
Publication Date
Feb 01, 2009
Accession Number
ADA496256

Entities

People

  • Diego Troya

Organizations

  • Virginia Tech

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Alkanes
  • Chemical Reactions
  • Chemistry
  • Collisions
  • Computational Chemistry
  • Dissociation
  • Dynamics
  • Energy
  • Energy Transfer
  • First Principles Calculations
  • High Energy
  • Low Earth Orbits
  • Monomolecular Films
  • Physical Chemistry
  • Self Assembled Monolayers
  • Spacecraft
  • Trajectories

Readers

  • Computational Modeling and Simulation
  • Molecular Photonics/Laser Physics
  • Quantum Chemistry

Technology Areas

  • Space