Modeling study of the acceleration of ignition in ethane–air and natural gas–air mixtures via photochemical excitation of oxygen molecules

Starik, A. M.; Pelevkin, Alexey V.; Титова, Н. С.

doi:10.1016/j.combustflame.2016.10.005

Cited by 20 publications

(11 citation statements)

References 36 publications

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“…Besides, ethyl radical (C 2 H 5 ) is another important free radical in combustion and atmospheric and environmental chemistry [32][33][34]. Ethyl radical can be formed in the oxidation of natural gas which composes mostly of methane and ethane; for example, ethane can react with O 2 giving C 2 H 5 as [33]:…”

Section: Introductionmentioning

confidence: 99%

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Theoretical study on the reactions of C2H5 with CnH2n+1OH (n = 1 - 4): Predicted rate constants and branching ratios

Nguyen

Tuấn

Phung

et al. 2022

Preprint

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The mechanisms of the reactions of C2H5 with CnH2n+1OH (n = 1-4) have been investigated by CCSD(T)//B3LYP/6-311++G(3df,2p) for n = 1 - 3 and CCSD(T)//B3LYP/6-311+G(d,p) for n = 4. Our chemical quantum results show that the C2H5 + CH3OH reaction can take place via H-abstraction or substitution channels. The former is the major channel with barrier energies of 13.0 and 14.4 kcal/mol while the latter has to pass over much higher barriers of 42.2 – 52.3 kcal/mol. Similarly, the C2H5 + CnH2n+1OH (n = 2 - 4) reactions can mainly occur via H-abstraction channels with barrier energies of 10.4 - 16.4 kcal/mol. The b-H abstraction channel has the lowest barrier energy (11.7 kcal/mol) for t-C4H9OH while o/a-H abstraction channels have the lowest barrier energies (10.4 - 13.0 kcal/mol) for the others. The rate constants and product branching ratios for individual channels as well as total rate constants have been calculated for the temperature range 300-2500 K by TST theory with Eckart tunneling corrections. The optimized geometries of the related species and predicted heats of reactions agree well with available data.

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Section: Introductionmentioning

confidence: 99%

“…Therefore, its reactions have been attracted much interest, both experimental and theoretical such as reactions of C 2 H 5 with O 2 , HO 2 , NCO, etc. [34][35][36][37][38].…”

Section: Introductionmentioning

confidence: 99%

Theoretical study on the reactions of C2H5 with CnH2n+1OH (n = 1 - 4): Predicted rate constants and branching ratios

Nguyen

Tuấn

Phung

et al. 2022

Preprint

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“…Meanwhile, for a number of problems and issues, such as reacting gas flow behind the strong shock wave and in the expanding nozzle, ,− atmospheric chemistry, − electric discharge chemistry, − plasma chemistry and plasma processing, , laser-induced and plasma-aided combustion, ,,− are associated with appreciable electronic excitation of the gaseous air components. At the same time, it is known that electronic excitation can substantially alter molecular properties, especially, reactivity, ,− as a result of which the use of nonequilibrium O 2 (air) discharge plasma containing highly reactive electronically excited molecules [essentially, O 2 (a 1 Δ g ) and N 2 ( A 3 Σ u + )] can promote ignition and combustion of various fuel/O 2 (air) mixtures. ,,− …”

Section: Introductionmentioning

confidence: 99%

Reaction of the N Atom with Electronically Excited O₂ Revisited: A Theoretical Study

2021

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The kinetics of the reaction of N with electronically excited O 2 (singlet a 1 Δ g and b 1 Σ g + states), potentially relevant for NO x formation in nonthermal air plasma, is theoretically studied using the multireference second-order perturbation theory. The corresponding thermodynamically and kinetically favored reaction pathways together with possible intersystem crossings are identified. It has been revealed that the energy barrier for the N + O 2 (a 1 Δ g ) → NO + O reaction is approximately twice the barrier height for the counterpart process with O 2 (X 3 Σ g − ). The molecular oxygen in the b 1 Σ g + state, in turn, proved to be even less reactive to atomic nitrogen than O 2 (a 1 Δ g ). Appropriate thermal rate constants for specified reaction channels are calculated by the variational transition-state theory incorporating corrections for the tunneling effect, nonadiabatic transitions, and anharmonicity of vibrations for transition states and reactants. The corresponding threeparameter Arrhenius expressions for the broad temperature range (T = 300−4000 K) are reported. At last, post-transition-state molecular dynamics simulations indicate that the N + O 2 (a 1 Δ g ) reaction produces vibrationally much colder NO molecules than the N + O 2 (X 3 Σ g − ) process.

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“…с помощью тлеющего электрического разряда предполагается критически важным в смысле энергоэффективной интенсификации цепных процессов в различных горючих смесях [11][12][13]. Отметим также, что электронное возбуждение O2 представляет интерес и с точки зрения лазерно-индуцированного горения [14][15], которое достигается за счет воздействия на газовую смесь резонансного лазерного излучения. В этой связи для предсказательного моделирования кинетики образования NOx требуется детальная кинетическая информация об основных процессах с участием электронно-возбужденных молекул O2, участвующих в образовании оксидов азота.…”

Section: Introductionunclassified

Interaction of Atomic Nitrogen with Electronically Excited Molecular Oxygen: a Theoretical Study

Pelevkin¹,

Kadochnikov²,

Sharipov³

2019

PhChGD

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Under conditions of violation of the thermodynamic equilibrium between the internal degrees of freedom of particles, the kinetics of the ongoing physicochemical processes can differ significantly from the equilibrium case. One of the important reactions responsible for the formation of nitrogen oxides in air is the reaction of a nitrogen atom with an oxygen molecule, which can be in the ground state as well as in the electronically excited states under the influence of a nonequilibrium electric discharge, resonant laser radiation or behind the front of a strong shock wave. Quantum chemical calculations were performed using the extended multi-configuration quasi-degenerate perturbation theory to study the reaction of the interaction of a nitrogen atom with an electronically excited molecule O2 molecule in the electronic states a 1 g and b 1 g +

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Modeling study of the acceleration of ignition in ethane–air and natural gas–air mixtures via photochemical excitation of oxygen molecules

Cited by 20 publications

References 36 publications

Theoretical study on the reactions of C2H5 with CnH2n+1OH (n = 1 - 4): Predicted rate constants and branching ratios

Theoretical study on the reactions of C2H5 with CnH2n+1OH (n = 1 - 4): Predicted rate constants and branching ratios

Reaction of the N Atom with Electronically Excited O₂ Revisited: A Theoretical Study

Interaction of Atomic Nitrogen with Electronically Excited Molecular Oxygen: a Theoretical Study

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Modeling study of the acceleration of ignition in ethane–air and natural gas–air mixtures via photochemical excitation of oxygen molecules

Cited by 20 publications

References 36 publications

Theoretical study on the reactions of C2H5 with CnH2n+1OH (n = 1 - 4): Predicted rate constants and branching ratios

Theoretical study on the reactions of C2H5 with CnH2n+1OH (n = 1 - 4): Predicted rate constants and branching ratios

Reaction of the N Atom with Electronically Excited O2 Revisited: A Theoretical Study

Interaction of Atomic Nitrogen with Electronically Excited Molecular Oxygen: a Theoretical Study

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Reaction of the N Atom with Electronically Excited O₂ Revisited: A Theoretical Study