Micromixing effects on series–parallel and autocatalytic reactions in a turbulent single-phase gas flow

Abstract

A hybrid solution algorithm is implemented to simulate turbulent reactive single-phase gas flow in an isothermal tubular reactor. This algorithm is a combination of a Finite Volume (FV) and a Probability Density Function (PDF) method. The FV method is used to solve the mass and momentum conservation equations combined with a standardized k– ε model for single-phase gas flow. The PDF method is applied to solve the species continuity equations. The advantage of using the PDF method is the fact that there is no need of any closures for chemical reaction source terms in a turbulent flow . The mesomixing and the micromixing contributions in the PDF equation are closed using the gradient-diffusion model and the Interaction-by-Exchange-with-the-Mean (IEM) model, respectively. This hybrid solution algorithm is applied to simulate a series–parallel and an autocatalytic reactive single-phase gas flow. The mechanical-to-scalar time-scale ratio, i.e. the IEM model parameter, is found to have an influence on the simulation results that cannot be neglected. As expected, in series–parallel reactions, the desired product selectivity increases when the reaction rate coefficient, corresponding to its formation, increases. Moreover multiple solutions are observed in the autocatalytic reaction for a given feed ratio, Damköhler (Da I ) and Péclet (Pe) numbers. To validate the hybrid FV–PDF solution algorithm, the calculated results are compared with the results obtained when using the Reynolds-averaged species continuity equation model. A good agreement is observed when infinite-rate mixing is applied.