Low-temperature oxidation chemistry of 2,4,4-trimethyl-1-pentene (diisobutylene) triggered by dimethyl ether (DME): A jet-stirred reactor oxidation and kinetic modeling investigation

Zhang, Xiaoyuan; Cao, Chuangchuang; Zou, Jiabiao; Li, Yang; Zhang, Yan; Guo, Junjun; Xu, Qiang; Feng, Bo; Sarathy, S. Mani; Yang, Jiuzhong; Wang, Zhandong; Qi, Fei; Li, Yuyang

doi:10.1016/j.combustflame.2021.111629

Cited by 7 publications

(2 citation statements)

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“…47 The uncertainty of the calculated IEs was estimated to be ±0.15 eV. 48 Table S2 in the Supporting Information lists the structures and calculated IEs of the representative cool flame species. GC × GC-TOF/MS analysis and PIE measurement provide detailed information about the species presented in the JSR oxidation experiments, while the theoretical calculations and kinetic modeling helped to distinguish isomers and clarify the reaction pathways involved in the low-T oxidation of n-nonane.…”

Section: Theoretical Computation and Kinetic Modelingmentioning

confidence: 99%

“…To this end, adiabatic IEs were calculated from the composite CBS-QB3 and M062x/cc-pvtz methods through Gaussian16 software . The uncertainty of the calculated IEs was estimated to be ±0.15 eV . Table S2 in the Supporting Information lists the structures and calculated IEs of the representative cool flame species.…”

Section: Theoretical Computation and Kinetic Modelingmentioning

confidence: 99%

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Oxidation of n-Nonane: Measurements of Low-Temperature Products in Jet-Stirred Reactors

Zhai,

Wang,

Samaras

et al. 2023

Energy Fuels

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n-Nonane is a medium-chain n-alkane representative of the light-end components found in jet and diesel fuels. In this work, low-temperature (low-T) oxidation of n-nonane was investigated in jet-stirred reactors at near-atmospheric pressure, fuel-lean conditions (ϕ = 0.5), an initial fuel concentration of 5000 ppm, a mean residence time of 2 s, and over a temperature range of 500–770 K. Reactants, intermediates, and products were detected and identified by chromatography and mass spectrometry. Gas-phase samples were analyzed by using synchrotron vacuum ultraviolet photoionization mass spectrometry (SVUV-PIMS). Liquid-phase samples were analyzed by two-dimensional gas chromatography coupled with time-of-flight MS (GC × GC-TOF/MS) through flow injection. Besides stable species, some other low-T oxidation species, which are the main first and second O2 addition products, were observed. Through the combination of theoretical, chromatographic, and mass spectrometric results, clarification was achieved regarding various isomers and their formation mechanisms during the low-T oxidation of n-nonane. In addition, simulations were performed using a literature kinetic model to predict the reactivity of n-nonane and the formation of crucial compounds, indicating that improvements are needed to better describe the low-T oxidation of n-nonane under the present conditions. The results of this study provide deep insight into the low-T oxidation of n-nonane and contribute to the development of kinetic models for n-nonane and larger-chain alkane oxidation.

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Section: Theoretical Computation and Kinetic Modelingmentioning

confidence: 99%

Section: Theoretical Computation and Kinetic Modelingmentioning

confidence: 99%