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J Phys Chem A. 2018 Sep 13;122(36):7227-7237. doi: 10.1021/acs.jpca.8b05436. Epub 2018 Aug 31.

Sparsity Facilitates Chemical-Reaction Selection for Engine Simulations.

Abstract

Analysis of large-scale, realistic models incorporating detailed chemistry can be challenging because each simulation is computationally expensive, and a complete analysis may require many simulations. This paper addresses one such problem of this type, chemical-reaction selection in engine simulations. In this computationally challenging case, it is demonstrated how the important concept of sparsity can facilitate chemical-reaction selection, which is the process of finding the most important chemical reactions for modeling a chemical process. It is difficult to perform accurate reaction selection for engine simulations using realistic models of the chemistry, as each simulation takes processor weeks to complete. We developed a procedure to efficiently accomplish this selection process with a relatively small number of simulations using a form of global sensitivity analysis based on sparse regression. The chemical-reaction selection leads to an analysis of the ignition chemistry as it evolves within the compression-ignition engine simulations and allows for the spatial development of the selected chemical reactions to be studied in detail.

PMID:
30102539
DOI:
10.1021/acs.jpca.8b05436

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