Model-Free Prediction of Chemical Reaction Rate Constants

The national missile defense system is based on early warning satellites, early warning radars, command centers, and the actual interceptors. The satellites will infrared sensors to "detect" the IR plumes from a missile's booster and determine its approximate trajectory as well as track the missiles throughout their flight. The codes used to generate rocket plume exhausts combine both fluid dynamics as well as chemical mechanisms and reaction models to arrive at the plume signatures. Unfortunately, the chemical mechanisms and reaction models are not yet developed enough to be used to understand and predict the processes of afterburning and afterburning shutdown that are necessary for accurate plume signature generation. Furthermore, the chemical mechanisms and reactions involved in afterburning and afterburning shutdown occur in a regime that is difficult to study in a laboratory. Therefore there is a need to develop innovative computational tools that can generate the chemical reaction rate constants that are needed to predict the plume signatures associated with missile operations at the lower altitudes where afterburning and afterburning shutdown occur. TDA Research, Inc. proposes to develop an innovative model-free algorithmic approach to predict chemical reaction rate constants using molecular descriptors calculated from the elementary reaction mechanisms.