Accession Number:

ADA496256

Title:

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

Descriptive Note:

Final rept. Mar 2006-Nov 2008

Corporate Author:

VIRGINIA POLYTECHNIC INST AND STATE UNIV BLACKSBURG DEPT OF CHEMISTRY

Personal Author(s):

Report Date:

2009-02-01

Pagination or Media Count:

14.0

Abstract:

This final report describes the efforts to develop computational- chemistry technology aimed at enabling simulation of gassurface 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 radicalalkane 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.

Subject Categories:

  • Physical Chemistry

Distribution Statement:

APPROVED FOR PUBLIC RELEASE