Use of a Monte Carlo PDF method in a study of the influence of turbulent fluctuations on selectivity in a jet-stirred reactor

A model for single-phase turbulent reacting flow is presented and a solution algorithm is described. The model combines the standardk - model for the velocity field with a transport equation for the probability density function (PDF) of the thermochemical variables. In this equation terms describing spatial transport by velocity fluctuations and mixing on the smallest scales are modelled. The essential advantage of this approach is that the effect of nonlinear kinetics appears in closed form and that the influence of turbulent fluctuations on mean reaction rates is included. A stochastic algorithm for the solution of the PDF transport equation, essentially due to Pope, is described. Cylindrical symmetry is assumed. The PDF is represented by ensembles ofN representative values of the thermochemical variables in each cell of a nonuniform finite-difference grid and operations on these elements representing convection, diffusion, mixing and reaction are derived. A simplified model and solution algorithm which neglects the influence of turbulent fluctuations on mean reaction rates is also described. Both algorithms are applied to a selectivity problem in a real reactor studied earlier by Liu and Barkelew. Spatial profiles of mean species mole fractions and of relative selectivity to the target product are obtained. The profiles are clearly different in both models but at the end of the reactor the same selectivity is predicted.Presented at the Shell Conference on Computational Fluid Dynamics for Petrochemical Process Equipment, Hoenderloo, December 10–12, 1989.