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Engineering and technology
- Chemical kinetics and thermodynamics
A proof-of-concept software tool for microkinetic model construction, ready for commercialization will be developed starting from an available version of the tool that has been validated in an academic research context. A detailed understanding of the elementary steps involved in large-scale chemical reactions provides several advantages: it may not only lead to a better control of the corresponding processes and, hence, safer operation, it also provides a sound basis for enhanced process design. More particularly in the area of catalysis, material development has typically occurred using trial-and-error procedures. While the number of catalysts that could be evaluated has been augmented by so-called high-throughput techniques, an adequate understanding of the underlying phenomena was still limited. Microkinetic modeling is ideally suited to get a view on these phenomena, as it accounts for all elementary steps in the reaction mechanism without any simplifying assumption.