Model-based Experimental Analysis: a Systems Approach to Mechanistic Modeling of Kinetic Phenomena

A lack of mechanistic understanding of kinetic phenomena in chemical process systems is still the major bottleneck for a more widespread application of model-based techniques in process design, operations and control. Kinetic phenomena are becoming of increasing importance given the rapidly developing capabilities for the numerical treatment of more complex – typically distributed parameter – models on the one hand and the need for predictive models on the other. Surprisingly, little progress has been made in recent years towards systematic approaches to kinetic model identification despite the availability of powerful measurement techniques, modeling and simulation technologies on multiple scales as well as parameter estimation and structure identification techniques. This contribution will introduce a novel concept for mechanistic modeling of complex kinetic phenomena in chemical process systems. The approach aims at the integration of high resolution measurements, modeling on multiple scales and the formulation and solution of inverse problems in a unifying framework. An incremental approach based on gradual refinement of experimental techniques and mathematical models forms the core of the suggested methodology. The foundations of the approach developed in a collaborative interdisciplinary research center at RWTH Aachen will be discussed in detail.