A CFD hybrid approach to simulate liquid-phase chemical reactors

Abstract

Design and safety assessments of chemical reactors can be done using Reynolds Averaged Navier-Stokes (RANS) type equations. The averaging procedure of transport equations gives rise to unclosed terms, which must be properly modeled independently on the computational cell size. In particular, presence of chemical reactions leads to an additional source term in species equation. The averaged value of this term involves effects of both chemical kinetics and turbulence. Turbulence-kinetics interaction (TKI) models must be then developed in order to close species transport equations, so that Computational Fluid Dynamics (CFD) can be used to reduce the number of experiments required to design a chemical reactor.Many TKI models have been developed in the past, mainly for gaseous systems, while liquid-phase models have been less investigated because of demanding theoretical challenges. Therefore, the purpose of this work is the development of a new TKI model for liquid phase reactions, which combines the Laminar Rate model (for kinetic controlled systems) with the Multiple Time Scales model (for turbulence controlled systems) allowing its use also when kinetic and turbulent mixing characteristic times are comparable. An analysis of the influence of the turbulence model coupled with the proposed model was carried out to identify the most suitable turbulence model, and two different case studies were investigated to show the potentialities of the proposed approach.