A chemical kinetic study of the reaction of hydroxyl with furans

Elwardany, Ahmed; Es-sebbar, Et.; Khaled, Fethi

doi:10.1016/j.fuel.2015.10.098

Cited by 15 publications

(32 citation statements)

References 44 publications

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“…[27][28][29][30][31][32] Such approaches indicate that addition of OH to the C2/C5 position of the furan ring dominates under conditions relevant to low-temperature combustion for R1, [27][28][29] R2, [29][30][31] and R3, 29 owing to resonance stabilisation. The predicted kinetics 28,29 for R1 are in good agreement with measurements at temperatures below 425 K. [21][22][23]26 However, the predicted kinetics indicate that addition channels for R1 dominate at temperatures below 2000 K, in conflict with the observations by Elwardany et al 25 which indicate that abstraction channels dominate at temperatures above 1000 K. For R2 and R3, the predicted kinetics 29,31,32 overestimate the observations made by Elwardany et al, 25 although the predicted kinetics for R2 31 do reproduce the room temperature measurements. 22,24 Experimental determination of the kinetics for R1-R3 under conditions relevant for atmospheric chemistry and low-temperature combustion is thus essential to evaluate the potential development, use, and impacts of furan-based biofuels.…”

Section: Oh + F → Products (R1)supporting

confidence: 62%

“…At temperatures between 890 and 1388 K and pressures between 1 and 2 bar, shock tube experiments by Elwardany et al 25 have shown that the rate coefficients for R1-R3 increase with increasing temperature, with no significant dependence on pressure, indicating that abstraction channels dominate under these conditions. However, some curvature is evident in the Arrhenius plot for R1, with parameterisation of the rate coefficient for OH + F requiring a modified Arrhenius expression, suggesting the occurrence of multiple reaction channels.…”

Section: Oh + F → Products (R1)mentioning

confidence: 99%

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Kinetics of the Reactions of Hydroxyl Radicals with Furan and Its Alkylated Derivatives 2-Methyl Furan and 2,5-Dimethyl Furan

et al. 2020

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Furans are promising second generation biofuels with comparable energy densities to conventional fossil fuels. Combustion of furans is initiated and controlled to a large part by reactions with OH radicals, the kinetics of which are critical to understand the processes occurring under conditions relevant to low-temperature combustion. The reactions of OH radicals with furan (OH + F, R1), 2methyl furan (OH + 2-MF, R2), and 2,5-dimethyl furan (OH + 2,5-DMF, R3) have been studied in this work over the temperature range 294 to 668 K at pressures between 5 mbar and 10 bar using laser flash photolysis coupled with laser-induced fluorescence (LIF) spectroscopy to generate and monitor OH radicals under pseudo-first-order conditions. Measurements at p ≤ 200 mbar were made in N2, using H2O2 or (CH3)3COOH radical precursors, while those at p ≥ 2 bar were made in He, using HNO3 as the radical precursor. The kinetics of the reactions R1-R3 were observed to display a negative dependence on temperature over the range investigated, indicating the dominance of addition reactions under such conditions, with no significant dependence on pressure observed. Master equation calculations are in good agreement with the observed kinetics, and a combined parameterisation of addition channels and abstraction channels for R1-R3 is provided on the basis of this work and previous shock tube measurements at higher temperatures. This work significantly extends the temperature range previously investigated for R1 and represents the first temperature-2 dependent measurements of R2 and R3 at temperatures relevant for atmospheric chemistry and lowtemperature combustion.

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Section: Oh + F → Products (R1)supporting

confidence: 62%

Section: Oh + F → Products (R1)mentioning

confidence: 99%

Kinetics of the Reactions of Hydroxyl Radicals with Furan and Its Alkylated Derivatives 2-Methyl Furan and 2,5-Dimethyl Furan

et al. 2020

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“…A large number of experimental studies involved investigations of thermal decomposition in shock tubes and flow reactors [114,[134][135][136][137][138][139][140][141][142][143][144][145][146]. Other studies were aimed at the exploration of rate constants of furan reactions with important radicals during oxidation [20,132,144,[147][148][149][150][151][152]. Furthermore, a few studies focused on the experimental investigations of furan ionization, speciation and combustion emissions [153][154][155].…”

Section: Experimental Chemical Kinetic Studiesmentioning

confidence: 99%

“…One of these efforts is a study by Elwardani et al [147], who explored and compared rate coefficients for the reaction of hydroxyl (OH) with furan, 2-MF and 2,5-DMF in a shock tube at temperatures of 890-1388 K and pressures of 1-2 atm. UV Laser absorption techniques were used to monitor the OH radicals.…”

Section: Experimental Chemical Kinetic Studiesmentioning

confidence: 99%

“…The results revealed that the rate coefficient for 2,5-DMF reaction with OH was the highest, followed by that of 2-MF and furan, which gives insight into the relative reactivity for such fuels. A recent study by Kim et al [148] presented a new two-step hierarchical mechanism to infer the rate parameters of a target reaction from time-resolved concentration measurements in shock tubes, which was employed to calibrate the parameters of the reaction of OH with 2-MF investigated by Elwardani et al [147]. Furthermore, 2-MF oxidation in the presence and absence of nitric oxide was investigated by Alexandrino et al [149].…”

Section: Experimental Chemical Kinetic Studiesmentioning

confidence: 99%

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Recent Trends in the Production, Combustion and Modeling of Furan-Based Fuels

Eldeeb

Akih-Kumgeh

2018

Energies

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Abstract:There is growing interest in the use of furans, a class of alternative fuels derived from biomass, as transportation fuels. This paper reviews recent progress in the characterization of its combustion properties. It reviews their production processes, theoretical kinetic explorations and fundamental combustion properties. The theoretical efforts are focused on the mechanistic pathways for furan decomposition and oxidation, as well as the development of detailed chemical kinetic models. The experiments reviewed are mostly concerned with the temporal evolutions of homogeneous reactors and the propagation of laminar flames. The main thrust in homogeneous reactors is to determine global chemical time scales such as ignition delay times. Some studies have adopted a comparative approach to bring out reactivity differences. Chemical kinetic models with varying degrees of predictive success have been established. Experiments have revealed the relative behavior of their combustion. The growing body of literature in this area of combustion chemistry of alternative fuels shows a great potential for these fuels in terms of sustainable production and engine performance. However, these studies raise further questions regarding the chemical interactions of furans with other hydrocarbons. There are also open questions about the toxicity of the byproducts of combustion.

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Rate coefficients for the gas‐phase OH + furan (C₄H₄O) reaction between 273 and 353 K

Angelaki,

Romanias,

Burkholder

et al. 2023

Int J of Chemical Kinetics

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Rate coefficients, k1, for the gas‐phase OH radical reaction with the heterocyclic ether C4H4O (1,4‐epoxybuta‐1,3‐diene, furan) were measured over the temperature range 273–353 K at 760 Torr (syn. air). Experiments were performed using: (i) the photochemical smog chamber THALAMOS (thermally regulated atmospheric simulation chamber, IMT NE, Douai‐France) equipped with Fourier Transform Infrared (FTIR) and Selected Ion Flow Tube Mass Spectrometry (SIFT‐MS) detection methods and (ii) a photochemical reactor coupled with FTIR spectroscopy (PCR, University of Crete, Greece). k1(273–353 K) was measured using a relative rate (RR) method, in which the loss of furan was measured relative to the loss of reference compounds with well‐established OH reaction rate coefficients. k1(273–353 K) was found to be well represented by the Arrhenius expression (1.30 ± 0.12) × 10−11 exp[(336 ± 20)/T] cm3 molecule−1 s−1, with k1(296 K) measured to be (4.07 ± 0.32) × 10−11 cm3 molecule−1 s−1. The k1(296 K) and pre‐exponential quoted error limits are 2σ and include estimated systematic errors in the reference rate coefficients. The observed negative temperature dependence is consistent with a reaction mechanism involving the OH radical association to a furan double bond. Quantum mechanical molecular calculations show that OH addition to the α‐carbon (ΔHr(296 K) = −121.5 kJ mol−1) is thermochemically favored over the β‐carbon (ΔHr(296 K) = −52.9 kJ mol−1) addition. The OH‐furan adduct was found to be stable over the temperature range of the present measurements. Maleic anhydride (C4H2O3) was identified as a minor reaction product, 3% lower‐limit yield, demonstrating a non‐ring‐opening active reaction channel. The present results are critically compared with results from previous studies of the OH + furan reaction rate coefficient. The infrared spectrum of furan was measured as part of this study and its estimated climate metrics are reported.

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A chemical kinetic study of the reaction of hydroxyl with furans

Cited by 15 publications

References 44 publications

Kinetics of the Reactions of Hydroxyl Radicals with Furan and Its Alkylated Derivatives 2-Methyl Furan and 2,5-Dimethyl Furan

Kinetics of the Reactions of Hydroxyl Radicals with Furan and Its Alkylated Derivatives 2-Methyl Furan and 2,5-Dimethyl Furan

Recent Trends in the Production, Combustion and Modeling of Furan-Based Fuels

Rate coefficients for the gas‐phase OH + furan (C₄H₄O) reaction between 273 and 353 K

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A chemical kinetic study of the reaction of hydroxyl with furans

Cited by 15 publications

References 44 publications

Kinetics of the Reactions of Hydroxyl Radicals with Furan and Its Alkylated Derivatives 2-Methyl Furan and 2,5-Dimethyl Furan

Kinetics of the Reactions of Hydroxyl Radicals with Furan and Its Alkylated Derivatives 2-Methyl Furan and 2,5-Dimethyl Furan

Recent Trends in the Production, Combustion and Modeling of Furan-Based Fuels

Rate coefficients for the gas‐phase OH + furan (C4H4O) reaction between 273 and 353 K

Contact Info

Product

Resources

About

Rate coefficients for the gas‐phase OH + furan (C₄H₄O) reaction between 273 and 353 K