Experimental and kinetic study of 2,4,4-trimethyl-1-pentene and iso-octane in laminar flames

Hu, Erjiang; Yin, Guang; Ku, Jinfeng; Gao, Zhenhua; Huang, Zuohua

doi:10.1016/j.proci.2018.05.008

Cited by 23 publications

(21 citation statements)

References 23 publications

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“…In iso-octane decomposition, the Habstraction reactions were prominent since the energy required in dissociation of the C−H bond was much smaller than that of the C−C bond. 49 The role of the H 2 addition was weakened for the subsequent routes.…”

Section: Resultsmentioning

confidence: 99%

“…Still, it showed more H-abstraction via the OH radicals approaching the level of 99.5% iso -octane consumption. In iso -octane decomposition, the H-abstraction reactions were prominent since the energy required in dissociation of the C–H bond was much smaller than that of the C–C bond . The role of the H 2 addition was weakened for the subsequent routes.…”

Section: Resultsmentioning

confidence: 99%

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A Comprehensive Experimental and Kinetic Study of Laminar Flame Characteristics of H₂ and CO Addition to Oxygenated Gasoline

et al. 2021

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Following stringent regulations enforced by environmental regulatory authorities, various steps have been recently implemented to ensure the clean combustion of gasoline with minimum emissions by including additives to gasoline. This kinetic and experimental study has been conducted to explore the effect of H2 and CO addition to Halterman gasoline at stoichiometric conditions of 358 K and 1 bar. Two different mechanisms, a gasoline surrogate (iso-octane, n-heptane, toluene, and ethanol), LLNL, and a KAUST TPRFE (primary reference fuel, toluene, and ethanol), were used to provide a detailed comparative kinetic understanding of gasoline. Via a spherical flame propagating in a constant-volume combustion chamber, the unstretched, adiabatic laminar burning velocity, S L o, was measured. H2 and CO were added (as unitary and binary additives) to the Haltermann gasoline, in proportions of 1, 2.5, 5, and 10% by mass. Adding hydrogen enhanced the S L o significantly, while CO addition had only a slight effect on S L o. The maximal mole fractions of OH and H were increased with the H2 addition, while adding CO raised the O radical peak mole fraction. A strong correlation between S L o and the sum of the O, H, and OH peak mole fractions was evident. The OH radical was identified to be a kinetics indicator for S L o of gasoline/air mixtures at these conditions; a higher fraction of ethanol in Haltermann gasoline was the precursor for high OH concentration. The addition of a binary additive (10% H2–10% CO) significantly enhanced the consumption of iso-octane compared to other fuel species, strengthening the H-abstraction of iso-octane, 99% compared to 71% with neat Haltermann gasoline. The simulated flame speed showed that the primary chain branching reaction (H + O2 = O + OH) rate was much higher for the LLNL mechanism than for the KAUST-TPRFE mechanism, and thus, the LLNL overpredicted S L o for the Haltermann gasoline surrogate.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

A Comprehensive Experimental and Kinetic Study of Laminar Flame Characteristics of H₂ and CO Addition to Oxygenated Gasoline

et al. 2021

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“…The calculated rate coefficients were used to modify the modified model I and get the modified model II. Laminar flame speeds and ignition delay times , of JC 8 H 16 were used to validate the modified model II. The simulation results are fairly well in agreement with the experimental data compared with the modified model and the modified model I.…”

Section: Resultsmentioning

confidence: 99%

“…The modified model I was a revised model based on the Metcalfe model 9 presented by Hu et al 10 However, the simulation results of laminar flame speeds are apparently lower than the experimental data presented in Hu et al, 48 as seen in the dashed dot line shown in Figure 13. The calculated rate coefficients were used to modify the modified model I and get the modified model II.…”

Section: Energy and Fuelsmentioning

confidence: 93%

Theoretical Study of Abstraction and Addition Reactions of 2,4,4-Trimethyl-1-pentene with H and O(³P) Radical

Yin

et al. 2018

Energy Fuels

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The calculation of rate constants of addition and abstraction reactions of 2,4,4-trimethyl-1-pentene with H and O(3P) were conducted by conventional transition state theory (TST) and canonical variational transition state theory (CVT). Potential energy surfaces of reactions were calculated at the DLPNO–CCSD(T)/cc-pVTZ//M06-2X/6-311G(d,p) as well as the CCSD(T)/6-311++G(d,p)//M06-2X/6-311(d,p) level. Moreover, quantum mechanical effects were determined by multidimensional small-curvature tunneling (SCT) and zero-curvature tunneling (ZCT) methods. 2,4,4-Trimethyl-1-pentene contains primary and secondary allylic, alkylic, and vinylic H atoms. It also contains addition reactions into central and terminal carbon atom channels. The results indicated that allylic H abstraction channels dominate the overall H abstractions resulting from the lower barriers. In addition, a radical added into terminal carbon dominates the addition reactions. The branching ratio is more than 72% above 1500 K for H abstraction and more than 90% below 500 K for H addition reactions.

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“…As to pure diisobutylene isomers, Metcalfe conducted the experiments on the shock tube of both isomers and proposed a kinetic mechanism for two isomers. In our previous work, , ignition delay times under extended conditions in a shock tube, laminar flame speeds up in a constant volume bomb and the mole fractions in jet stir reactors of 2,4,4-trimethyl-1-pentene were measured. In addition, the rate coefficients of H-abstraction reactions were obtained using high-level quantum calculations …”

Section: Introductionmentioning

confidence: 99%

Kinetic Study on the Isomerization and Decomposition of the Alkenyl Radicals of 2,4,4-Trimethyl-1-pentene

Yin

Zhou

et al. 2020

Energy Fuels

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The pressure- and temperature-dependent rate coefficients for the isomerization and decomposition of alkenyl radicals of 2,4,4-trimethyl-1-pentene (JC8H16) were obtained using the RRKM/ME method. The potential energy surfaces (PESs) were calculated at the DLPNO-CCSD/CBS//M06-2X/6-311G(d,p) level. Uncertainty analysis of dominant reactions was conducted. In addition, the Metcalfe model was modified using our calculated rate coefficients. As shown by the results, isomerization reactions are dominant over the low-to-intermediate temperature range, while decomposition reactions are significant above 1400 K. Pressure has a significant effect on the radical stabilization reaction. With an increase of pressure, the formation of JC8H15-C from JC8H15-A becomes more important. Finally, the updated rate coefficients have little effect on simulated ignition delay times. However, the modified mechanism could provide more reasonable flux in the low-to-high temperature range.

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Experimental and kinetic study of 2,4,4-trimethyl-1-pentene and iso-octane in laminar flames

Cited by 23 publications

References 23 publications

A Comprehensive Experimental and Kinetic Study of Laminar Flame Characteristics of H₂ and CO Addition to Oxygenated Gasoline

A Comprehensive Experimental and Kinetic Study of Laminar Flame Characteristics of H₂ and CO Addition to Oxygenated Gasoline

Theoretical Study of Abstraction and Addition Reactions of 2,4,4-Trimethyl-1-pentene with H and O(³P) Radical

Kinetic Study on the Isomerization and Decomposition of the Alkenyl Radicals of 2,4,4-Trimethyl-1-pentene

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Experimental and kinetic study of 2,4,4-trimethyl-1-pentene and iso-octane in laminar flames

Cited by 23 publications

References 23 publications

A Comprehensive Experimental and Kinetic Study of Laminar Flame Characteristics of H2 and CO Addition to Oxygenated Gasoline

A Comprehensive Experimental and Kinetic Study of Laminar Flame Characteristics of H2 and CO Addition to Oxygenated Gasoline

Theoretical Study of Abstraction and Addition Reactions of 2,4,4-Trimethyl-1-pentene with H and O(3P) Radical

Kinetic Study on the Isomerization and Decomposition of the Alkenyl Radicals of 2,4,4-Trimethyl-1-pentene

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Product

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A Comprehensive Experimental and Kinetic Study of Laminar Flame Characteristics of H₂ and CO Addition to Oxygenated Gasoline

A Comprehensive Experimental and Kinetic Study of Laminar Flame Characteristics of H₂ and CO Addition to Oxygenated Gasoline

Theoretical Study of Abstraction and Addition Reactions of 2,4,4-Trimethyl-1-pentene with H and O(³P) Radical