A multipurpose reduced mechanism for ethanol combustion

Millán-Merino, Alejandro; Fernández-Tarrazo, Eduardo; Sánchez–Sanz, Mario; Williams, Forman A.

doi:10.1016/j.combustflame.2018.03.005

Cited by 44 publications

(40 citation statements)

References 43 publications

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“…The rate coefficients of the title reactions are compared with the values of Zhou et al as well as other literature recommendations (Figure ). − ,, Not surprisingly, the current calculation results are generally slower than Zhou et al calculations for all three sites, and they are consistent with the analysis above. Taking the β-H-atom abstraction reaction as an example, the rate coefficients obtained at the CCSD(T)/cc-pVTZ level are 2.87 to 4.28 times slower than those calculated by Zhou et al at the temperature range of 500–2000 K. Nevertheless, the Zhou et al calculation is also close to the upper limit.…”

Section: Analysis Of Reaction Rate Coefficientsupporting

confidence: 89%

“…To verify the performance of the literature kinetic mechanisms of ethanol, seven kinetic mechanisms, SD model, LLNL model, , Mittal et al model, JetSurf 2.0, CRECK model, Hashemi model, and Zhang et al model, were chosen to simulate the ignition delay time for the stoichiometric ethanol/air mixture at 30 bar over the temperature range of 650–1450 K with a constant U , V approach (Figure ). Clearly, there remains a large difference among literature models, especially at intermediate to low temperature regimes (700–1000 K).…”

Section: Introductionmentioning

confidence: 99%

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Chemical Kinetics of H-Atom Abstraction from Ethanol by HȮ₂: Implication for Combustion Modeling

et al. 2019

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As a renewable source of energy, ethanol has been widely used in internal combustion engines as either a gasoline alternative fuel or a fuel additive. However, as the chemical source term of the computational fluid dynamics simulation of combustors, there remains a disagreement in understanding the chemical kinetic mechanism of ethanol. The reaction mechanism of ethanol + HȮ2 is a well-known crucial reaction class in terms of predicting the reactivity of ethanol as well as ethylene formation under engine-relevant conditions. However, the kinetic parameters of the reactions are basically extrapolated by analogy to the n-butanol + HȮ2 system calculated by Zhou et al. (Zhou et al. Int. J. Chem. Kinet. 2012, 44 (3), 155–164). The reliability of such an analogy remains to be seen because no direct theoretical or experimental evidence is available in the literature to date. In this study, thermal rate coefficients of H-atom abstraction reactions for the ethanol + HȮ2 system were determined by using both conventional transition-state theory and canonical variational transition-state theory, with the potential energy surface evaluated at the CCSD(T)/cc-pVTZ//M06-2x/def-TZVP level. The quantum-mechanical effects were corrected by the zero-curvature tunneling method at low temperatures (<750 K), and difference schemes of two Eckart functions were fitted to optimize the minimum energy path curves. Torsional modes of the −CH3 and −OH groups were treated by using the hindered-internal-rotation approximation. Furthermore, the rate coefficients of the title reaction were calculated at both the CCSD(T)/cc-pVTZ//M06-2x/def-TZVP and CCSD(T)/CBS//M06-2x/def-TZVP levels of theory with uncertainty of a factor of 3. Similar to the n-butanol + HȮ2 system, the title system is dominated by α-site H-atom abstraction, but the rate coefficients of the three channels are slightly slower than that of the n-butanol + HȮ2 system. In general, the new calculations show only a limited effect on the ethanol reactivity at low pressures and high temperatures (>1300 K), but they prevent the kinetic mechanisms from overpredicting ignition delay times under engine-relevant conditions.

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Section: Analysis Of Reaction Rate Coefficientsupporting

confidence: 89%

Section: Introductionmentioning

confidence: 99%

Chemical Kinetics of H-Atom Abstraction from Ethanol by HȮ₂: Implication for Combustion Modeling

et al. 2019

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“…The mechanism adopted is San Diego mechanism [30], which is a small detailed mechanism developed for the combustion of hydrocarbon fuels in air or oxygen-inert mixtures. The mechanism has 268 reactions and 54 species [31]. This mechanism has been validated [32].…”

Section: Numerical Modelmentioning

confidence: 80%

Laminar flame characteristics of natural gas and dissociated methanol mixtures diluted by nitrogen

Zhu

Liang

Zeng

et al. 2020

Journal of the Energy Institute

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“…Ethanol has been widely used as a biofuel for its applications in existing propulsion, energy-generation devices and as additives to gasoline. 22 There are several reports on the investigations of combustion and ignition properties of ethanol as fuel. For example, Li et al 23 measured characteristics of ethanol both as a separate fuel and as a blend using a constant volume vessel relating to combustion as well as emissions.…”

Section: Introductionmentioning

confidence: 99%

“…Ethanol has been widely used as a biofuel for its applications in existing propulsion, energy‐generation devices and as additives to gasoline 22 . There are several reports on the investigations of combustion and ignition properties of ethanol as fuel.…”

Section: Introductionmentioning

confidence: 99%

Kinetic investigation of the reaction of ethylperoxy radicals with ethanol

Kuzhanthaivelan

Rajakumar

2020

Int J of Chemical Kinetics

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The thermodynamic and kinetic investigation for the reaction of ethylperoxy radical (CH 3 CH 2 OO •) with ethanol (CH 3 CH 2 OH) was studied computationally with variational transition state theory. The geometry optimization calculations showed that both the reactants have two conformers. The energetics and thermodynamic properties were calculated using the G4 composite method. The results showed that the abstraction of H atom from the ─CH 2 ─ site is most feasible, when compared to the other pathways, since it has the lowest energy barrier. The rate coefficient calculations for the title reaction were carried out using the multistructural canonical variational transition state theory with small curvature tunneling corrections in the temperature range of 400-1500 K. The results showed a similar trend to that of the energetics in which the abstraction of the H atom from the ─CH 2 ─ site has a larger rate coefficient, when compared to other reaction pathways. The reactivity trend towards the H atom abstraction by ethylperoxy radicals varies as ─CH 2 > ─CH 3 > ─OH. The contributions from the groundstate conformers of both the reactants were included into the total kinetics using the Boltzmann probability distribution. The obtained temperature-dependent expression for the studied reaction is k total = 1.51 × 10 −32 T 6.3 exp(−3691/T) cm 3 molecule −1 s −1. K E Y W O R D S ethanol, ethylperoxy radical, G4 method, kinetics, multistructural canonical variational transition state theory with small curvature tunneling method 274

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A multipurpose reduced mechanism for ethanol combustion

Abstract: This publication is totally included in Chapter 4 of this PhD thesis, but it is not indicated as a reference in the main text.

Cited by 44 publications

References 43 publications

Chemical Kinetics of H-Atom Abstraction from Ethanol by HȮ₂: Implication for Combustion Modeling

Chemical Kinetics of H-Atom Abstraction from Ethanol by HȮ₂: Implication for Combustion Modeling

Laminar flame characteristics of natural gas and dissociated methanol mixtures diluted by nitrogen

Kinetic investigation of the reaction of ethylperoxy radicals with ethanol

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A multipurpose reduced mechanism for ethanol combustion

Abstract: This publication is totally included in Chapter 4 of this PhD thesis, but it is not indicated as a reference in the main text.

Cited by 44 publications

References 43 publications

Chemical Kinetics of H-Atom Abstraction from Ethanol by HȮ2: Implication for Combustion Modeling

Chemical Kinetics of H-Atom Abstraction from Ethanol by HȮ2: Implication for Combustion Modeling

Laminar flame characteristics of natural gas and dissociated methanol mixtures diluted by nitrogen

Kinetic investigation of the reaction of ethylperoxy radicals with ethanol

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Product

Resources

About

Chemical Kinetics of H-Atom Abstraction from Ethanol by HȮ₂: Implication for Combustion Modeling

Chemical Kinetics of H-Atom Abstraction from Ethanol by HȮ₂: Implication for Combustion Modeling