Combination of CFD and Chemical Reactions for Process Engineering

In process engineering chemical reactions may be classified in gas‐phase chemistry, liquid‐phase chemistry, and surface chemistry. The latter is essential for the description of heterogeneous catalytic operations. Furthermore, simulations often have to treat reversible reactions and kinetically controlled processes. This paper provides a brief overview of the methodologies, trends, and limits. Three methods are tested for coping with the different challenges of the individual characters of chemical reactions: the CHEMKIN Collection, STAR‐CD, and STAR‐CD/KINetics (= STAR‐CD + CHEMKIN). The results show that the capacity of a tool depends very much on the requirements and specifications of the chemical reactions. The computation of fluid flow problems of chemical reactions is complex but of vital importance for many industrial processes, e.g., combustion, energy, and especially process engineering. This study presents three approaches to describe industrially important processes including different chemical reaction types. It is shown that the capacity of each of the tested modeling tools strongly depends on the requirements and specifications of the chemical reaction occurring.