Detailed (micro)kinetic investigations are typically performed in ideal, bench scale reactors. The impact of transport limitations on the acquired kinetics is minimized in such reactors to acquire a maximum amount of information on the reaction mechanism. A simulation strategy has been developed to tailor the level of detail described by the model to that contained in the experimental observations. E.g., for the simulation of SSITKA data a methodology was devised which allowed following the detailed labeling of the hydrocarbon chain end (the ultimate and penultimate carbon atom) as well as the fraction of labelled carbon atoms at any other position in the chain.<br/>Such a detailed understanding of the reaction mechanism, e.g., the reaction pathway, kinetically relevant and quasi-equilibrated steps, surface species concentrations, etc... can be exploited in the design and optimization of industrial reactors. Transport phenomena can typically not be avoided in such reactors, meaning the the potential impact of these phenomena on the reactor performance needs to be quantified. Adequately accounting for all these phenomena requires well constructed multi-scale model equations in order to garantee efficient numerical solutions. These modelling efforts result in an unprecendetend insight in industrial reactor behavior, e.g., how internal mass transport limitations and, more particularly, the differences in diffusivity between H<sub>2</sub> and CO, result in peculiar FTS selectivity effects.

From microkinetic understanding to industrial reactor simulation for Fischer-Tropsch synthesis

251st National Meeting (2016)

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