High-temperature rate constant measurements for OH + xylenes

Elwardany, Ahmed; Badra, Jihad; Farooq, Aamir

doi:10.1016/j.combustflame.2015.02.001

Cited by 11 publications

(3 citation statements)

References 33 publications

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“…We can see that the calculated overall rate constants under various pressures are in good agreement with the experimental measurements. The largest deviations in the high-temperature range (T 4 800 K) and the low-temperature range (T o 500 K) are both from the experimental results obtained by Nicovich et al 21 As listed in Table S13 (ESI †), our rate constant at 800 K and 1 atm with He as bath gas (5.06 Â 10 À12 cm 3 molecule À1 s À1 ) is smaller than Nicovich et al's measurement 19,21 by a factor of B2. And below 500 K, the maximum deviation between ours and Nicovich et al's data is around 320 K. Our result at 320 K and 1 atm (6.16 Â 10 À12 cm 3 molecule À1 s À1 ) is B2.6 times smaller than that from Nicovich et al (15.8 Â 10 À12 cm 3 molecule À1 s À1 ).…”

Section: Pccp Papercontrasting

confidence: 48%

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Pressure-dependent kinetics of the o-xylene reaction with OH radicals

Guo

Zhang

et al. 2022

Phys. Chem. Chem. Phys.

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Section: Pccp Papercontrasting

confidence: 48%

“…What's more, the high-temperature kinetics study above 1000 K for o -xylene plus OH is rare. As far as we know, only Elwardany et al 19 (2015) measured the rate constants behind reflected shockwaves over a higher temperature range of 890–1406 K at pressures of 1.3–1.8 atm using OH absorption near 306.7 nm.…”

Section: Introductionmentioning

confidence: 99%

Pressure-dependent kinetics of the o-xylene reaction with OH radicals

Guo

Zhang

et al. 2022

Phys. Chem. Chem. Phys.

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“…3,5,14–17 In the past few decades, extensive efforts have been spared on the combustion chemistry of alkylbenzenes. 18–25…”

Section: Introductionmentioning

confidence: 99%

Effects of branch structure of alkylbenzenes on spray auto-ignition of n-decane and alkylbenzenes blends

Duan

Liu

Liang

et al. 2020

International Journal of Engine Research

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Spray auto-ignition characteristics of the blends of n-decane and several alkylbenzenes were carried out on a heated constant-volume spray combustion chamber. The derived cetane numbers of the fuel blends were determined, and the temperature-dependent ignition delay times and combustion durations were measured across a range of temperatures from 808 to 911 K. The results reveal that blending alkylbenzene to n-decane inhibits fuel spray auto-ignition propensity. For mono-alkylbenzenes, the fuel blend containing toluene has a higher derived cetane number than those with ethylbenzene and n-propylbenzene, but has a lower derived cetane number than the fuel blend containing n-butylbenzene. For those binary fuels containing ethylbenzene, n-propylbenzene and n-butylbenzene, their derived cetane numbers increase with the side alkyl chain length. The derived cetane numbers of the fuel blends with C8H10 isomers follow the trend of n-decane/ o-xylene > n-decane/ethylbenzene > n-decane/ m-xylene ∼ n-decane/ p-xylene, given the alkylbenzene blending fraction. For the blends with C9H12 isomers, those containing 1,2,3-trimethylbenzene and 1,3,5-trimethylbenzene have the highest and lowest derived cetane numbers, respectively, while the fuel blends containing 1,2,4-trimethylbenzene, n-propylbenzene and i-propylbenzene have comparatively intermediate derived cetane numbers. The blending effects of alkylbenzenes on ignition delay time are consistent with the observation on fuel derived cetane numbers. Both the number and proximity of substituted methyl groups significantly affect fuel auto-ignition propensity, and the adjacent methyl groups could increase the auto-ignition propensity. The combustion duration for the test fuels, except for n-decane and the n-decane/ n-butylbenzene blend, monotonically decreases with increased temperature. The non-monotonic dependence of combustion duration on temperature, for neat n-decane and the n-decane/ n-butylbenzene blend, may result from the increased diffusive burnt fraction. Finally, the comparison between gas-phase and spray auto-ignition reactivity of the test fuels highlights the contribution of both fuel physics and chemistry in spray auto-ignition.

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Modeling the pH and temperature dependence of aqueousphase hydroxyl radical reaction rate constants of organic micropollutants using QSPR approach

Basant

2017

Environ Sci Pollut Res

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Designing of advanced oxidation process (AOP) requires knowledge of the aqueous phase hydroxyl radical (OH) reactions rate constants (k ), which are strictly dependent upon the pH and temperature of the medium. In this study, pH- and temperature-dependent quantitative structure-property relationship (QSPR) models based on the decision tree boost (DTB) approach were developed for the prediction of k of diverse organic contaminants following the OECD guidelines. Experimental datasets (n = 958) pertaining to the k values of aqueous phase reactions at different pH (n = 470; 1.4 × 10 to 3.8 × 10 M s) and temperature (n = 171; 1.0 × 10 to 2.6 × 10 M s) were considered and molecular descriptors of the compounds were derived. The Sanderson scale electronegativity, topological polar surface area, number of double bonds, and halogen atoms in the molecule, in addition to the pH and temperature, were found to be the relevant predictors. The models were validated and their external predictivity was evaluated in terms of most stringent criteria parameters derived on the test data. High values of the coefficient of determination (R ) and small root mean squared error (RMSE) in respective training (> 0.972, ≤ 0.12) and test (≥ 0.936, ≤ 0.16) sets indicated high generalization and predictivity of the developed QSPR model. Other statistical parameters derived from the training and test data also supported the robustness of the models and their suitability for screening new chemicals within the defined chemical space. The developed QSPR models provide a valuable tool for predicting the OH reaction rate constants of emerging new water contaminants for their susceptibility to AOPs.

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High-temperature rate constant measurements for OH + xylenes

Cited by 11 publications

References 33 publications

Pressure-dependent kinetics of the o-xylene reaction with OH radicals

Pressure-dependent kinetics of the o-xylene reaction with OH radicals

Effects of branch structure of alkylbenzenes on spray auto-ignition of n-decane and alkylbenzenes blends

Modeling the pH and temperature dependence of aqueousphase hydroxyl radical reaction rate constants of organic micropollutants using QSPR approach

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