Mechanism development for larger alkanes by auto-generation and rate rule optimization: A case study of the pentane isomers

• DOI: 10.1016/j.proci.2024.105408
• Publication Date: 2024-07-26T19:28:22Z
• Authors: Pengzhi Wang; Sirio Brunialti; Máté Papp; S. Mani Sarathy; Tamás Turányi; Henry J. Curran; Tibor Nagy
• Keywords: Pentane; Alkane; Reaction rate

The core chemistry and thermodynamic data of large alkanes in NUIGMech1.3 were recently updated. In the present work, set rate rules for is optimized against experimental to improve predictive capability mechanism. As an initial step developing a consistent any larger alkane, we mechanism pentane isomers, whose mechanisms generated based on 185 24 reaction classes using MAMOX++ code. final combined contains 1427 species 6676 reactions. For efficient optimization such mechanism, Optima++ code was extended linked with Zero-RK simulation reference data, first-stage total ignition delay times measured shock tubes rapid compression machines, concentrations jet-stirred reactors collected wide ranges conditions. prior uncertainties Arrhenius equations determined review alkane fuel constant studies. PCA-SUE method used selection influential rules. This identified 94 important rules, parameters subsequently within their uncertainty representative subset collection moderate computational effort. notably improved accuracy which now performs significantly better than Bugler et al. (PROCI, 2017). study demonstrates effectiveness proposed methodology, thereby paving way complete that can be generation reliable combustion some extensions even unsaturated fuels or oxygenated as biodiesels.