(550c) A Novel Simulation Of Mixed Reactors Using Matlab



The typical methods for simulating mixed reactors is to simulate the details of the fluid mechanics - flows, turbulence, local mixing rates, local mixing scales - and add to this the material components, reaction kinetics, and a closure hypothesis to link the local reaction rates of the various components to the local mixing rates. A variation of this is to imbed neutrally buoyant particles in the fluid to represent the various chemical components then "mix" them by using the random coalescence and dispersion mechanism at a rate which simulates the fluid mixing rate. Each mixing event is followed by a reaction event with each dispersed particle acting as a little batch reactor for a conveniently chosen time increment. If one assumes that only the most approximate fluid flow patterns are adequate, a simple cell model for the reactor may be used with flows between the cells to simulate the flow pattern. Local mixing rates are set based on prior knowledge, much of which already exists in the literature. The flows are simulated by fluid particles which coalescence and disperse to simulate the mixing. The chemical reactions are simulated as described above. All of this is simple enough that a short Matlab program can be used to simulate several kinds of common reactors - or novel ones if desired - with many different reactions occurring at the same time. Earlier research has verified that the random coalescence and dispersion model does an accurate job of simulating all kinds of competing reactions and does not depend on a closure hypothesis. Comparisons with experimental data on reactor yields will be shown.