Comprehensive experimental and kinetic study of 2,4,4-trimethyl-1-pentene oxidation

A comprehensive experimental and kinetic study of 2,4,4-trimethyl-1-pentene oxidation was conducted in this work. Oxidation in JSR was investigated at the temperature range of 675-1200 K and equivalence ratios of 0.5, 1.0, 2.0 under atmospheric pressure. The high-level quantum calculation was conducted on DLPNO-CCSD(T)/cc-pVTZ//M06-2X/6-311G(d,p) level to get some rate coefficients of high accuracy and choose important pathway. Temperature and pressure-dependent rate coefficients were obtained by solving master equation and RRKM theory. A detailed chemical kinetic model for 2,4,4-trimethyl-1-pentene was developed based on the high-level quantum calculation and validated against the mole fraction data measured in JSR in this work. Available experimental data including ignition delay times and laminar flame speeds in our previous work were also used for the validation of this model. Reaction pathway analysis and sensitivity analysis were performed using the Modified model. The results demonstrate the significance of H abstraction reactions in a wide range of temperature, while fuel unimolecular decomposition reaction are only dominant at high temperature. In addition, at low temperature, O-2 addition to octyl radical reactions are more important than radical decomposition and isomerization reactions. Furthermore, sensitivity analysis indicates that H abstraction reactions of fuel and isobutene have a strong inhibiting effect on low temperature reactivity. (C) 2019 The Combustion Institute. Published by Elsevier Inc. All rights reserved.