289466 Chemical Engineering and Kinetics: a “ Pas de Deux” of theory and experiment
Chemical kinetics constitute a key discipline for the chemical engineering profession. They allow the design of new and the optimization of existing products and processes. This is not only so because they provide quantitative relations between process input and output but even more importantly because they provide insight in the reaction mechanism underlying these relations.
The tremendous progress made during the past decades in the field of computational chemistry and engineering has lead the profession away from the classical road from concept to industrial realization via a set experimental data collection campaigns at increasing scales. Product and process innovation now requires a much more sophisticated interaction between theory and experiment. There is, of course, the “straightforward” quantum chemical generation of reaction networks and corresponding rate coefficients and of catalyst or polymer properties. Experimental verification of such data remains a must for the decades to come. More interesting, because requiring heuristics i.e. the intuition of the researcher, are cases where theory provides information which is quasi impossible to obtain experimentally but leads to new or further insights. Less extreme is the case that tools such as Computational Fluid Dynamics (CFD) codes allow to provide the proof-of-concept required before engaging into an experimental program. Finally there is a caveat: any theory starts from premises and, hence colors the insights it provides. So-called model-free analysis of experimental data is aimed at avoiding this pitfall.
This lecture will illustrate this “Pas de Deux” between theory and experiment in polymerization, catalysis and reactor engineering. This will provide the opportunity to discuss theoretical and experimental techniques such as kinetic Monte-Carlo and CFD simulations and Temporal Analysis of Products (TAP) experimental data. The latter will be described in terms of so-called microkinetics i.e. accounting for the relevant elementary reactions and highlighting the role of the catalyst.