Calculated potential surfaces for the reactions: O+N2→NO+N and N+O2→NO+O

Walch, Stephen P.; Jaffe, Richard L.

doi:10.1063/1.452394

Cited by 104 publications

(84 citation statements)

References 11 publications

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“…In the kinetics of air the most important processes that involve the O 2 molecule are, together with reaction (11), the processes (3), (5), (7), (9).…”

Section: O 2 Vibrational Laddermentioning

confidence: 99%

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N2, O2, NO state-to-state vibrational kinetics in hypersonic boundary layers: The problem of rescaling rate coefficients to uniform vibrational ladders

Armenise

Esposito

2015

Chemical Physics

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“…In the kinetics of air the most important processes that involve the O 2 molecule are, together with reaction (11), the processes (3), (5), (7), (9).…”

Section: O 2 Vibrational Laddermentioning

confidence: 99%

“…The exchange reactions involving NO have been largely investigated in the past [9][10][11][12][13][14][15][16][17][18].…”

Section: Potential Energy Surfaces and Vibrational Energies In The Nomentioning

confidence: 99%

N2, O2, NO state-to-state vibrational kinetics in hypersonic boundary layers: The problem of rescaling rate coefficients to uniform vibrational ladders

Armenise

Esposito

2015

Chemical Physics

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“…The rate constant of reaction (3.33) was established with rather high accuracy, and measurements of different researchers are in good consistency with each other [62]. this reaction, conducted in [63,64], it was established that the activation barrier of reaction (3.33) was about 3000 K.…”

Section: (C) Ch 4 − O 2 Systemmentioning

confidence: 97%

Physics and chemistry of the influence of excited molecules on combustion enhancement

Starik

Loukhovitski

Sharipov

et al. 2015

Phil. Trans. R. Soc. A.

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The paper addresses detailed analysis of kinetic processes in the H 2 −O 2 , CO−O 2 and CH 4 −O 2 -reactive systems upon the presence of singlet oxygen molecules O 2 ( a 1 Δ g ) and and the influence of the activation of oxygen molecules in electric discharge on the acceleration of ignition in the H 2 −O 2 and CH 4 −O 2 mixtures. The possibility of the intensification of CO oxidation due to excitation of O 2 and N 2 molecule vibrations and generation of singlet oxygen molecules is also considered. It is shown that the effect of accelerating the ignition strongly depends on the reduced electric field and, as a consequence, on the composition of discharge plasma as well as on the features of chain mechanism development in oxy-fuel systems. It is revealed that the most effective approach for the intensification of CO oxidation both in the moist air and in the products of hydrocarbon combustion in air is the generation of O 2 ( a 1 Δ g ) molecules by electric discharge. Computations showed that the presence of 1% O 2 ( a 1 Δ g ) in the total oxygen allowed one to convert CO to CO 2 even at the temperature T =850–900 K in the time of 10 −2 s. The excitation of O 2 and N 2 molecule vibrations is less effective for such a conversion.

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“…[12][13][14][15][16] The potential energies are usually obtained by quantum mechanical techniques at various nuclear positions. These energies are then fitted as a function of the relative nuclear distances to construct the analytical potential energy surfaces.…”

Section: N 2 ؉O˜no؉n Reaction Modelingmentioning

confidence: 99%

“…Recently, an extensive quasiclassical trajectory ͑QCT͒ study of this reaction was completed by the authors, 12-14 based on accurate ab initio potential energy surfaces. 15,16 This study is used to generate a large database of reaction rate constants and energy removal and disposal rates at various nonequilibrium flow conditions. In this paper we use this database to construct models that not only predict the rate of reaction ͑1͒ as a function of T t , T r , and T v , but also give the internal energy of NO molecules as they are formed in the flow.…”

Section: Introductionmentioning

confidence: 99%

Simulation of hypersonic flows using a detailed nitric oxide formation model

Bose

Candler

1997

Physics of Fluids

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In this paper the extensive quasiclassical trajectory (QCT) study recently concluded [J. Chem. Phys. 104, 2825 (1996)] is used to model the kinetics of the primary NO formation reaction, N2+O→NO+N, in hypersonic nonequilibrium flows. The QCT data are used to obtain expressions for the thermal rate constant, reactant energy removal, and product energy disposal rates of this reaction. The QCT results are coupled with the continuum conservation flow equations, and these equations are used to simulate the Bow-Shock UltraViolet2 (BSUV2) flow at altitudes between 75 to 87.5 km. It is found that the use of the Macheret and Rich [Chem. Phys. 174, 25 (1993)] vibration–dissociation coupling model along with the QCT rates gives improvements in the NO concentration predictions at altitudes between 80 and 85 km. Also, it is found that the vibrational and rotational temperatures of NO are much higher than that of the N2 and O2 in the gas, in accordance with the BSUV2 measurements. The amount of NO produced in the flow fields at 87.5 km and above is found to be strongly dependent on the free-stream density of atomic oxygen.

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Calculated potential surfaces for the reactions: O+N2→NO+N and N+O2→NO+O

Cited by 104 publications

References 11 publications

N2, O2, NO state-to-state vibrational kinetics in hypersonic boundary layers: The problem of rescaling rate coefficients to uniform vibrational ladders

N2, O2, NO state-to-state vibrational kinetics in hypersonic boundary layers: The problem of rescaling rate coefficients to uniform vibrational ladders

Physics and chemistry of the influence of excited molecules on combustion enhancement

Simulation of hypersonic flows using a detailed nitric oxide formation model

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