Atomistic Simulations of Hyperthermal Collisions Between Closed-Shell Species and Organic and Inorganic Surfaces
Final rept. Mar 2006-Nov 2008
VIRGINIA POLYTECHNIC INST AND STATE UNIV BLACKSBURG DEPT OF CHEMISTRY
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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.
- Physical Chemistry