Dissociation cross sections for N2 + N → 3N and O2 + O → 3O using the QCT method

Mankodi, Tapan K.; Bhandarkar, Upendra; Puranik, B. P.

doi:10.1063/1.4983813

Cited by 23 publications

(8 citation statements)

References 59 publications

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“…5 that the cross sections of O 2 + N reactions are in good agreement with the O 2 + O cross sections reported in ref. 48. The thermal equilibrium dissociation rate coefficients of O 2 + N and O 2 + O collisional systems also have similar values at the wide temperature range, as proposed in ref.…”

Section: Resultssupporting

confidence: 80%

Dissociation cross sections and rates in O₂ + N collisions: molecular dynamics simulations combined with machine learning

Huang,

Gu,

Guo

et al. 2023

Phys. Chem. Chem. Phys.

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Section: Resultssupporting

confidence: 80%

Dissociation cross sections and rates in O₂ + N collisions: molecular dynamics simulations combined with machine learning

Huang,

Gu,

Guo

et al. 2023

Phys. Chem. Chem. Phys.

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“…Air species combinations are easily potentially reactive, so QCT is expected to give good results for dissociation in this case. This is confirmed in works where the experimental comparison is possible [63][64][65][66][67][68][69]. When no experimental result is available, as in [9,15], the level of reliability of QCT calculations can be deduced from the present considerations.…”

Section: Dissociationsupporting

confidence: 71%

On the relevance of accurate input data for vibrational kinetics in air cold plasmas: the case of nitrogen fixation

Esposito

2022

Plasma Sources Sci. Technol.

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The need for green chemistry processes is currently pressing the research world to find solutions suited for a direct use of inherently intermittent renewable energy sources. However, these solutions must be also energy efficient, due to the world-size magnitude of the production that has to be substituted in the near future. One of the top problems in this sense is the nitrogen fixation, responsible for at least 40% of world food production by the synthesis of fertilisers. Using air plasmas for this process is an old idea dating back to the first years of 1900, then rapidly substituted by other processes more economically but much less ecologically sustainable. Reaching a balance between these two aspects of a realistic sustainability using non-equilibrium plasmas is the present challenge. Chemical kinetics modelling including vibrational kinetics of heavy species is key in this sense, because it allows to experiment possible solutions in a much easier way than in the laboratory, provided the model is sufficiently complete and based on accurate input data, in order to smoothly reproduce the available experimental findings. The present paper is focussed on the state-of-the-art of some heavy-particle processes crucial in air plasmas in general and for nitrogen fixation in particular, including new specific rate coefficient data, on their comparisons with well-known data largely used in models and on their possible improvements in the near future.

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“…At the well, the two bond lengths are both 1.270 Å with a bond angle of 119.0°, and the two bond lengths and bond angles of barrier geometries are, respectively, 1.482 Å, 1.180 Å, and 117.0°, which are dramatically different from the LEPS. Subsequently, several PESs also presented similar features. ,,,,, Although many studies have given the geometries and energy values of the stationary points of the 1 4 A″ states, discrepancies still exist and might produce differences in the dynamics. Our newly developed PES shows that the C 2 v is well located at 42.6 kcal mol –1 relative to the N 2 ( X ) + N( 4 S ) asymptote with the geometry of R 1 = R 2 = 1.266 Å and θ = 118.5° and the barrier located at R 1 = 1.515 Å, R 2 = 1.170 Å, and θ = 116.4° with Δ E = 46.0 kcal mol –1 .…”

Section: Resultsmentioning

confidence: 84%

“…The N 2 ( X ) + N( 4 S ) collision not only leads to atomic exchange reactions but also induces dissociation reactions. Dissociation for N 2 ( X ) + N( 4 S ) → N( 4 S ) + N( 4 S ) + N( 4 S ) based on the 1 4 A ″ state has been studied in the last ten years. ,− A strong nonequilibrium distribution of N atoms will lead to the scattering and recombination of specific-state N 2 with different branching ratios. This process might also be critical to understand the formation mechanisms of N 2 ( A ).…”

Section: Introductionmentioning

confidence: 99%

Formation Mechanisms of Electronically Excited Nitrogen Molecules from N + N₂ and N + N + N Collisions Revealed by Full-Dimensional Potential Energy Surfaces

Xu,

Zhang,

Zan

et al. 2023

J. Phys. Chem. A

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This work reports six new full-dimensional adiabatic potential energy surfaces (PESs) of the N 3 system (four 4 A″ states and two 2 A″ states) at the MRCI + Q/AVQZ level of theory that correlated to N 2 (X 1and N( 4 S) + N( 4 S) + N( 4 S) channels. The neural networks with a proper account of the nuclear permutation invariant symmetry of N 3 were employed to fit the PESs based on about 4000 ab initio points. The accuracy of the PESs was validated by excellent agreement on the equilibrium bond length, vertical excitation energy, and dissociation energy with experimental values. Two possible mechanisms of the formation of N 2 (A) were found. One is that the collision occurs between N 2 (X) and N( 4 S) in the 1 4 A″ state, followed by a nonadiabatic transition through the conical intersection with the 2 4 A″ PES, resulting in the formation of the N 2 (A) + N( 4 S) product. The other takes place in the collision among three N( 4 S) atoms in the adiabatic 2 4 A″ state, and then, N 2 (A) + N( 4 S) is formed. This is the first systematical research of the N 3 system focusing on the formation of the excited states of N 2 via both adiabatic and nonadiabatic pathways.

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Dissociation cross sections for N2 + N → 3N and O2 + O → 3O using the QCT method

Cited by 23 publications

References 59 publications

Dissociation cross sections and rates in O₂ + N collisions: molecular dynamics simulations combined with machine learning

Dissociation cross sections and rates in O₂ + N collisions: molecular dynamics simulations combined with machine learning

On the relevance of accurate input data for vibrational kinetics in air cold plasmas: the case of nitrogen fixation

Formation Mechanisms of Electronically Excited Nitrogen Molecules from N + N₂ and N + N + N Collisions Revealed by Full-Dimensional Potential Energy Surfaces

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Dissociation cross sections for N2 + N → 3N and O2 + O → 3O using the QCT method

Cited by 23 publications

References 59 publications

Dissociation cross sections and rates in O2 + N collisions: molecular dynamics simulations combined with machine learning

Dissociation cross sections and rates in O2 + N collisions: molecular dynamics simulations combined with machine learning

On the relevance of accurate input data for vibrational kinetics in air cold plasmas: the case of nitrogen fixation

Formation Mechanisms of Electronically Excited Nitrogen Molecules from N + N2 and N + N + N Collisions Revealed by Full-Dimensional Potential Energy Surfaces

Contact Info

Product

Resources

About

Dissociation cross sections and rates in O₂ + N collisions: molecular dynamics simulations combined with machine learning

Dissociation cross sections and rates in O₂ + N collisions: molecular dynamics simulations combined with machine learning

Formation Mechanisms of Electronically Excited Nitrogen Molecules from N + N₂ and N + N + N Collisions Revealed by Full-Dimensional Potential Energy Surfaces