Reactor behavior and its relation to chemical reaction network structure.

摘要

It is often the case that there is limited information detailing the kinetics of a chemical reaction network. It is our goal to be able to predict which reaction networks might exhibit interesting dynamic behavior and those that cannot, for the assignment of any kinetics, at least within a large, general class. Results given here state that a reaction network is limited to relatively dull dynamic behavior so long as certain structural conditions are satisfied by the network's Species-Reaction Graph, a pictorial representation of the network not unlike those found in biology. The identification of networks which might have the capacity for multiple steady state behavior will be a primary goal. The improvements given by new theory, relative to earlier results, are highlighted through the use of example networks. Theoretical insights into network behavior are also extended to kinetics that allows for product inhibition.;Initially, statements will be made regarding the potential for multiple steady states for chemistries in the context of the classical isothermal continuous-flow stirred-tank reactor (CFSTR), a common conceptual tool in chemical engineering. In fact, it will be shown that conclusions made regarding dynamic behavior in CFSTRs also apply in more general reactor contexts for all but the most peculiar of chemistries. A number of characterization methods are described to identify when conclusions extend to reactors that are not necessarily CFSTRs.;As new theoretical discoveries were made, they were incorporated into a freely available computer program, the Chemical Reaction Network Toolbox. With this software, a user can input an arbitrary reaction network and receive answers regarding what phenomena it might admit, with no necessary understanding of how these conclusions were made. Methodologies behind modules recently added to the toolbox are discussed.