| Abstract
| - With the implementation of efficient algorithms for the accurate calculation of reaction sourceterms, computational fluid dynamics (CFD) is now a powerful tool for the simulation and designof chemical reactors with complex kinetic schemes. The example studied in this work is themethane chlorination reaction for which the detailed chemistry scheme has 152 reactions and38 species. The adiabatic, jet-stirred chlorination reactor used for the CFD simulations is aninsulated right cylinder with a coaxial premixed feed stream at one end. In order for this reactorto remain lit, recirculation of hot products is crucial, and hence, reactor stability is sensitive toboth macroscale and microscale mixing. By neglecting density variations, a Lagrangiancomposition probability density function (PDF) code with a novel chemistry tabulation algorithm(in-situ adaptive tabulation or ISAT) for handling complex reactions is used to simulate thespecies concentrations and temperature field inside of the reactor. In addition, a reducedmechanism with 21 reactions and 15 species is tested for accuracy against the detailed chemistryscheme, a simplified CSTR model is used to illustrate the shortcomings of zero-dimensionalmodels, and a pair-wise mixing stirred reactor (PMSR) model is used to show the stabilizingeffect of micromixing on reactor stability. The CFD simulations are generally in good agreementwith results from pilot-scale reactors for the outlet temperature and major species.
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