A Theory of Chemical Reaction Networks: The Dynamics of Reactors with Complex Chemistry

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Reactors with complex chemistry, especially those involving heterogeneous catalysis, are important commercially. Such complex systems can behave in unexpected ways, causing multiple steady states, instabilities, runaway reactions, explosions, etc. The goal of this research is the creation of theory that provides practicing engineers and chemists with readily applicable analytical tools to be used for: (1) the operation of reactors with complex but well understood chemistry (the theory would provide an indication of the stability problems that should be a source of concern) and (2) the study of reactors with poorly understood chemistry (the theory would provide means for the sensitive discrimination between rival mechanisms put forward to account for laboratory observations). Multiple steady states, periodic composition oscillations and sustained aperiodic oscillations have been studied for many systems. The PI's major contributions have been in the analysis of isothermal reactors (commonly used in industry) where the source of the unstable behavior is to be found in the chemistry itself. Isothermal reactors are governed by systems of coupled nonlinear differential equations where the variables are the species concentrations and the parameters are the rate constants, residence times and feed concentrations. These differential equations have a special structure which the PI has exploited to predict the type of behavior to be expected for some systems. In this renewal work he plans to expand the theory to wider classes of problems. At the same time he will begin experimental testing of the theory on the hydrogenation of ethylene on platinum in cooperation with an experimentalist whose laboratory is fully equipped for this effort. Also, the PI is planning to develop commercial software to be used on IBM PC's to implement his theory.