Computationally efficient incorporation of microkinetics into resolved-particle CFD simulations of fixed-bed reactors.

A method is developed to couple microkinetics with fluid flow in a fixed bed and transport inside the catalyst particles using computational fluid dynamics. Initially, the microkinetics model is solved for a wide range of different temperatures, and partial pressures. Next, reaction rates are mapped into quadratic multivariate splines. Splines coefficients are then imported into our user-defined function, and consequently the reaction rates are evaluated at each iteration simultaneously with the CFD simulations. This method has been applied to our solid particle model to investigate the effects of fluid flow, transport and elementary reaction steps on each other for ethylene and methanol partial oxidations. Reaction rates of all elementary steps as well as species surfaces sites and compositions are evaluated inside the particle. The suggested method can couple complex reaction mechanisms with detailed CFD simulations without increasing the computational time compared with global kinetics methods. [ABSTRACT FROM AUTHOR]