Computational fluid dynamics simulation of chemical reactors: Application of in situ adaptive tabulation to methane thermochlorination chemistry

Recently, a novel algorithm-in situ adaptive tabulation-has been proposed t o effectively incorporate detailed chemistry in computational fluid dynamic s (CFD) simulations for turbulent reacting flows. In this work, detailed te sts performed on a pairwise-mixing stirred reactor (PMSR) model are present ed implementing methane thermochlorination chemistry to validate the in sit u adaptive tabulation (ISAT) algorithm. The detailed kinetic scheme involve s 3 elements (H, C, Cl) and 38 chemical species undergoing a total of 152 e lementary reactions. The various performance issues (error control, accurac y, storage requirements, speed-up) involved in the implementation of detail ed chemistry in particle-based methods (full PDF methods) are discussed. Us ing an error tolerance of epsilon(tol) = 2 x 10(-4), sufficiently accurate results with minimal storage requirements and significantly less computatio nal time than would be required with direct integration are obtained. Based on numerous test simulations, an error tolerance in the range of 10(-3)-10 (-4) is found to be satisfactory for carrying out full PDF simulations of m ethane thermochlorination reactors. The results presented here demonstrate that the implementation of ISAT makes possible the hitherto formidable task of implementing detailed chemistry in CFD simulations of methane thermochl orination reactors.