State-Specific Modeling of Vibrational Relaxation and Nitric Oxide Formation in Shock-Heated Air

Wu, Lei; Bruno, D.; Babou, Yacine

doi:10.2514/1.t5271

Cited by 23 publications

(23 citation statements)

References 35 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…No state-specific rates are available for reactions 6 and 9 -12, thus, the classic Landau-Teller (LT) model in StS form is applied, derived by Ref. [2],…”

Section: The Numerical Modelmentioning

confidence: 99%

“…The accuracy of state-specific simulations relies on the accuracy of the kinetic rates of vibration-vibration-translation (VVT) bound-bound transitions, vibrationtranslation (VT) bound-bound transitions, vibration-dissociation (VD) bound-free transitions and, for air, nitric oxide exchange reactions. Hence, only recently have there been reliable state-specific studies due to the application of the forced harmonic oscillator (FHO) theory and first principles for calculating the aforementioned state-specific kinetic rates [1][2][3][4][5][6][7][8]. However, the issue with these studies is that they mostly consider only pure O2 or N2.…”

mentioning

confidence: 99%

See 1 more Smart Citation

On the Vibrational State-Specific Modeling of Radiating Normal Shocks in Air

Hao

Wen

2022

AIAA Journal

View full text Add to dashboard Cite

A comprehensive state-to-state (StS) model for air was formed -including vibrationvibration-translation (VVT) reactions. The generated VVT reaction rates were compared to available first principles calculations and reasonable agreement was obtained. The influence of multi-quantum transitions revealed that the possible reduction on the number of VVT transitions depends on the application. The influence of VV transitions revealed that the vibrational excitation becomes too fast if VVT transitions are reduced to VT transitions, invalidating this approximation. Comparisons were made with existing NO emission measurements in the UV and mid-IR spectrum. At velocities of 3 -4 km/s, some of the current O2 dissociation rates may be inaccurate. At a higher velocity of 6.81 km/s, the NO mole fraction predicted by the StS model is around an order of magnitude greater than that predicted by

show abstract

“…No state-specific rates are available for reactions 6 and 9 -12, thus, the classic Landau-Teller (LT) model in StS form is applied, derived by Ref. [2],…”

Section: The Numerical Modelmentioning

confidence: 99%

mentioning

confidence: 99%

On the Vibrational State-Specific Modeling of Radiating Normal Shocks in Air

Hao

Wen

2022

AIAA Journal

View full text Add to dashboard Cite

show abstract

“…Air species in vibrational nonequilibrium are currently considered in many theoretical and experimental studies regarding different fields of great technological interest, such as combustion, air plasmas, − space weather, , shock waves, − hypersonic flight, − and plasma medicine. − In these problems, successfully investigated by means of a state-to-state kinetic approach, the collisions of atomic nitrogen with molecular oxygen are of large interest. In the combustion community, for example, the Zeldovich mechanism is well known: for the formation of nitrogen oxide from oxygen and nitrogen combinations of ground-state atoms and diatoms.…”

Section: Introductionmentioning

confidence: 99%

Reactive, Inelastic, and Dissociation Processes in Collisions of Atomic Nitrogen with Molecular Oxygen

Esposito

Armenise

2021

J. Phys. Chem. A

View full text Add to dashboard Cite

Collisions of atomic nitrogen with molecular oxygen have been treated with the quasiclassical trajectory method (QCT) in order to obtain a complete database of vibrationally detailed cross sections and rate coefficients for reactive, inelastic, and dissociation processes. For reaction rate coefficients, the agreement with experimental and theoretical data in the literature is excellent on the whole available interval 300–5000 K, with reliable extension to 20,000 K. For the inelastic case and for dissociation, no comparisons are available; therefore, a study of QCT reliability is proposed. In the inelastic case, it is found that “purely inelastic” and “quasireactive” collisions show not only different mechanisms but also different QCT levels of reliability at low energy. For dissociation, similar considerations bring to the conclusion that for the present collisional system, the QCT method is appropriate on the whole energy range studied. Rate coefficients for all the processes studied are provided in the electronic form.

show abstract

“…Let us emphasize that the kinetics of the outlined elementary reactions, besides the immense relevance for plasma- and laser-stimulated chemical processes, ,,,,,, is also important for refining the kinetic models of shock-induced air plasma ,,− , and atmospheric chemistry. ,,,,, As well, it is likely that the careful study of these processes could shed light on the reasons for the above-mentioned discrepancy between theory and experiment concerning the reaction . Of considerable interest for the applications alluded to is also the nascent energy distribution in reaction products (the way the chemical energy released is partitioned into the different product degrees of freedom, viz.…”

Section: Introductionmentioning

confidence: 99%

“…Let us emphasize that the kinetics of the outlined elementary reactions, besides the immense relevance for plasma-and laserstimulated chemical processes, 45,56,58,61,66,68,70 is also important for refining the kinetic models of shock-induced air plasma 5,23,[46][47][48]96 and atmospheric chemistry. 24,51,54,91,97,98 As well, it is likely that the careful study of these processes could shed light on the reasons for the above-mentioned discrepancy between theory and experiment concerning the reaction R1.…”

Section: Introductionmentioning

confidence: 99%

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

2021

View full text Add to dashboard Cite

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.

show abstract

State-Specific Modeling of Vibrational Relaxation and Nitric Oxide Formation in Shock-Heated Air

Cited by 23 publications

References 35 publications

On the Vibrational State-Specific Modeling of Radiating Normal Shocks in Air

On the Vibrational State-Specific Modeling of Radiating Normal Shocks in Air

Reactive, Inelastic, and Dissociation Processes in Collisions of Atomic Nitrogen with Molecular Oxygen

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

Contact Info

Product

Resources

About

State-Specific Modeling of Vibrational Relaxation and Nitric Oxide Formation in Shock-Heated Air

Cited by 23 publications

References 35 publications

On the Vibrational State-Specific Modeling of Radiating Normal Shocks in Air

On the Vibrational State-Specific Modeling of Radiating Normal Shocks in Air

Reactive, Inelastic, and Dissociation Processes in Collisions of Atomic Nitrogen with Molecular Oxygen

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

Contact Info

Product

Resources

About

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