Chemical Kinetic Model Reduction and Analysis of Tetrahydrofuran Combustion Using Stochastic Species Elimination

Abstract

In this work, a chemical kinetic modeling study of the high-temperature ignition and laminar flame behavior of Tetrahydrofuran (THF), a promising second-generation transportation biofuel, is presented. Stochastic Species Elimination (SSE) model reduction approach (Eldeeb and Akih-Kumgeh, Proceedings of ASME Power Conference 2018) is implemented to develop multiple skeletal versions of a detailed chemical kinetic model of THF (Fenard et al., Combustion and Flame, 2018) based on ignition delay time simulations at various pressures and temperature ranges. The detailed THF model contains 467 species and 2390 reactions. The developed skeletal versions are combined into an overall reduced model of THF, consisting of 193 species and 1151 reactions. Ignition delay time simulations are performed using detailed and reduced models, with varying levels of agreement observed at most conditions. Sensitivity analysis is then performed to identify the most important reactions responsible for the observed performance of the reduced model. Reaction rate parameter modification is performed for such reactions in order to improve the agreement of detailed and reduced model predictions with literature experimental ignition data. The work contributes toward improved understanding and modeling of the oxidation kinetics of potential transportation biofuels, especially cyclic ethers.