Single-Event MicroKinetics: Catalyst design for complex reaction networks

Microkinetic modeling provides unprecedented insight in chemical kinetics and reaction mechanisms. In particular for reactions in complex mixtures that pertain to a limited number of reaction families, the Single-Event MicroKinetic (SEMK) methodology has been developed. Kinetic descriptors determined from dedicated model component experimentation can be employed for the full-fledged simulation of industrial feed conversion. The SEMK methodology constitutes a versatile tool for quantifying the contributions of competing reaction pathways to the overall feed conversion. Apart from kinetic descriptors, the SEMK model also comprises catalyst descriptors that allow quantifying the effect of the catalyst properties on the chemical kinetics and, hence, rational design toward novel and innovative catalysts. It is reviewed how a 10% increase in hydroisomerization yields could be achieved after having unequivocally identified the responsible elementary steps for feed losses through cracking. Moreover, 2 novel examples illustrate how, upon implementation of the SEMK model in an adequate reactor model, industrial reactor operation can be efficiently simulated and the rate-determining phenomena in the overall feed conversion can be determined. (C) 2013 Elsevier Inc. All rights reserved.