Advanced Quasi Steady State Approximation for Chemical Kinetics

Abstract

The computational feasibility of many systems with large degrees of freedom such as chemically reacting systems hinges on the reduction of the set to a manageable size with a minimal loss of relevant information. Several sophisticated reduction techniques based on different rationales have been proposed; however, there is no consensus on the best approach or method. While the search for simple but accurate schemes continues, the classical quasisteady state assumption (QSSA), despite serious shortcomings, remains popular due to its conceptual and computational simplicity. Invoking the similarity between a reduced invariant manifold and a streamline in fluid flow, we develop an advanced QSSA procedure which yields the accuracy of more complex reduction schemes. This flowphysics inspired approach also serves to reconcile the classical QSSA approach with recent methods such as functional equation truncation (FET) and intrinsic low dimensional manifold (ILDM) approaches.