On the simulation of stirred tank reactors via computational fluid dynamics

Abstract Predictions of flow fields in a stirred tank reactor, obtained by computational fluid dynamics, were used for the simulation of a mixing sensitive process consisting of two parallel reactions competing for a common reagent: A + B → Prod .1 A + C → Prod .2. Experimental data were obtained for A = OH − , B = 1 2 Cu ++ and C=ethyl-chloroacetate. For this reaction scheme the final selectivity of the process, easily measured by a simple colorimetric analysis of the residual Cu++, was found to depend on agitation speed and therefore on the mixing history during the batch process. The flow field-based three-dimensional simulations performed here led to predictions that compared very well …