An algorithm for extracting chemical reactor network models from CFD simulation of industrial combustion systems

Chemical engineering models significantly reduce the amount of computational time for detailed chemical kinetics with respect to the direct implementation of a three-dimensional CFD code, but to be of real aid in dealing with industrial problems, they should be generated from CFD outputs in an automatic and objective way that does not depend on the specific case to be modeled. In the present study, the features of an algorithm developed and encoded for this purpose are shown: The criteria and logical steps adopted in generating chemical reactor networks (CRNs) from CFD simulation of industrial combustion devices are presented, and a method for evaluating the accuracy of the simplification is discussed. The assessment of the algorithm focuses on its performance in yielding CRNs capable of reproducing the concentration of main species calculated by CFD. This is a necessary condition for the subsequent use of comprehensive and detailed reaction schemes for the prediction of pollutant and harmful species involved in combustion.