Project Title:

Mechanisms of Energy Accommodation on Catalytic Surfaces

02.05-1050A
Mechanisms of Energy Accommodation on Catalytic Surfaces
Chemical Dynamics Corporation
9560 Pennsylvania Avenue
Upper Marlboro
MD
20772
Bruce C.
Garrett
(301-599-1050)
ARC

Abstract:

The goal of this project is the development of innovative theoretical approaches
to gain an understanding of the microscopic mechanisms of gas-surface interactions,
chemical energy accommodation, and surface catalytic reactions. The complex process
of surface heating will be divided into its components and studied independently
without the complications of competing processes. These studies comprise two parts:
construction of realistic models of the interaction potentials as a function of internuclear
distances and dynamical calculations of the motion of the atoms using the potential
energy surfaces.
Phase I focusses on the rate of oxygen atom recombination reactions on a metal surface.
The specific objectives are the development of realistic interaction potentials to
describe reactive gas-surface interactions, the implementation of new dynamical methods
to calculate the rate of gas-surface processes, the establishment of the reliability
of the methods, and the identification of the features of the systems controlling
the recombination rates.

Potential Commercial Application:

Potential Commercial Applications:  Understanding the mechanisms of surface heating
could lead to the development of a computer software package and associated services
for the aerospace industry.