Omar A. Khalil

Farshad Harirchi, Doohyun Kim, Omar A. Khalil et al.

Chemical kinetic mechanisms can be represented by sets of elementary reactions that are easily translated into mathematical terms using physicochemical relationships. The schematic representation of reactions captures the interactions between reacting species and products. Determining the minimal chemical interactions underlying the dynamic behavior of systems is a major task. In this paper, we introduce a novel approach for the identification of the influential reactions in chemical reaction networks for combustion applications, using a data-driven sparse-learning technique. The proposed approach identifies a set of influential reactions using species concentrations and reaction rates, with minimal computational cost without requiring additional data or simulations. The new approach is applied to analyze the combustion chemistry of H2 and C3H8 in a constant-volume homogeneous reactor. The influential reactions identified by the sparse-learning method are consistent with the current kinetics knowledge of chemical mechanisms. Additionally, we show that a reduced version of the parent mechanism can be generated as a combination of the influential reactions identified at different times and conditions and that for both H2 and C3H8 this reduced mechanism performs closely to the parent mechanism as a function of ignition delay over a wide range of conditions. Our results demonstrate the potential of the sparse-learning approach as an effective and efficient tool for mechanism analysis and mechanism reduction.

Farshad Harirchi, Omar A. Khalil, Sijia Liu et al.

In this paper, we propose an optimization-based sparse learning approach to identify the set of most influential reactions in a chemical reaction network. This reduced set of reactions is then employed to construct a reduced chemical reaction mechanism, which is relevant to chemical interaction network modeling. The problem of identifying influential reactions is first formulated as a mixed-integer quadratic program, and then a relaxation method is leveraged to reduce the computational complexity of our approach. Qualitative and quantitative validation of the sparse encoding approach demonstrates that the model captures important network structural properties with moderate computational load.