Variant and Invariant States for Reaction Systems

Models of chemical reactors can be quite complex as they include information regarding the reactions, the transfer of species between phases, the transfer of energy, and the inlet and outlet flows. Furthermore, the effects of the various phenomena are quite intertwined and thus difficult to quantify from measured data. This paper proposes a mathematical transformation of the balance equations that allows viewing a complex reaction system via decoupled dynamic variables, each one associated with a particular phenomenon such as a single chemical reaction, a specific mass transfer or heat transfer between the reactor and the jacket. Three aspects are investigated, namely, (i) the decoupling of mole balance equations, (ii) the decoupling of mole and heat balance equations, and (iii) the applicability of the decoupling transformation for model reduction, static state reconstruction and incremental kinetic identification.