An enhanced Sample-Partitioning Adaptive Reduced Chemistry method with a-priori error estimation

Reactor-based approaches for handling the Turbulence-Chemistry-Interactions closure have the advantage of embedding finite-rate chemistry in the combustion model of RANS and LES simulations, which might be crucial for the solution accuracy when complex combustion regimes are investigated. However, the numerical solution of the chemical ODEs is burdened with stiffness and increased dimensionality, especially when large detailed mechanisms are required. To this end, the Sample-Partitioning Adaptive Reduced Chemistry (SPARC) methodology couples adaptive chemistry and machine learning to speed-up the chemistry integration in reactive flows simulations. It consists in building a library of skeletal mechanisms, associated to clusters of similar thermo-chemical states identified in a training dataset, and then, at run-time, each computational cell is assigned to a specific cluster, whose skeletal mechanism is retrieved and employed for the time integration. Such workflow builds on four interacting blocks, i.e., training dataset generation, clustering, mechanism simplification, and classification, and its success tightly depends on the quality of each block, which generally results from a combination of theoretical, methodological, and computational choices. In this paper, we explore the effects of the mechanism simplification strategy on the SPARC performance and we develop an ad-hoc procedure that automatically identifies the cluster-wise optimal reduction parameters, delivering a higher global reduction and therefore a larger computational speed-up compared to a standard approach, along with an explicit a-priori control on accuracy. We implement and test this novel procedure on a RANS simulation of the Adelaide Jet-in-hot-coflow (AJHC) burner, and we attain a similar to 2x CPU time improvement with respect to the simulation obtained with a 36-species detailed mechanism. Novelty and significance This work makes a contribution towards the acceleration of chemistry integration in reactive flows simulations. More specifically, the Sample-Partitioning Adaptive Reduced Chemistry method, which couples adaptive chemistry and machine learning, is enhanced with automatic target species definition and a-priori error estimation. The novelties lie in the utilization of the computational singular perturbation (CSP) reduction algorithm, which provides means for automatically identifying an adaptive set of target species, and in the definition of a novel strategy for assessing the performance of the reduced mechanisms in the pre-processing phase, with the goal of estimating a measure of accuracy of the upcoming CFD simulation.