Work

Enhancing chemical kinetic mechanism optimization using independent component analysis

Year: 2026

Type: article

Abstract: The rate constants in chemical reaction mechanisms are defined by Arrhenius parameters, which often exhibit correlations between parameters, posing challenges in mechanism optimization. In this study, a new approach, REaction Parameter space Reconstruction via Independent Component Analysis (REPRICA), is introduced, which transforms the correlated Arrhenius parameter space into an independent component space using Independent Component Analysis. By selecting parameters from this transformed space, the selected parameters are ensured to remain within the defined uncertainty bounds. Integrating this approach into an evolutionary algorithm-based optimization improves the quality of parameter selection at each iteration, enabling the identification of high-precision reaction mechanisms with fewer trials. The REPRICA method was applied to the optimization of a chemical reaction mechanism for NH3-based mixtures, targeting combustion properties such as ignition delay times and species concentration profiles. As a result, the probability of selecting valid Arrhenius parameters increased significantly compared to the previous method, and a better-accuracy mechanism was obtained efficiently.

Source: Fuel

DOI: 10.1016/j.fuel.2026.138659

Authors: Yuki Murakami, Andrea Bertolino, Alessandro Parente

Institutions: Université Libre de Bruxelles, Vrije Universiteit Brussel

Language: English

Topic: Advanced Combustion Engine Technologies

Subfield: Fluid Flow and Transfer Processes

Field: Chemical Engineering

Domain: Physical Sciences

Open Access status: hybrid

Estimated APC paid: $4,330

Funders: Waalse Gewest, Fonds De La Recherche Scientifique - FNRS