Quasiclassical study of a termolecular reaction: Application to the HO2 collisional stabilization process

Mogo, César; Brandão, João; Wang, Wenli; Coelho, Daniela V.; Rio, Carolina

doi:10.1016/j.comptc.2022.113614

Cited by 3 publications

(7 citation statements)

References 34 publications

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“…Temperature, pressure and total density settings along with obtained HO * 2 formation velocity and HO * 2 concentrations as observed in Mogo et al [9]. Units in K, atm, molec cm −3 and molec 1 cm −3 s −1 .…”

Section: Tablementioning

confidence: 76%

“…The modifications carried out on the Multiprocess Reaction Dynamics (MReaDy) program [6][7][8] to study the evolution of the formed HO * 2 radicals and follow their history in the bulk mixture is described in detail in our earlier work on this system [9]. In the following, we present a brief description.…”

Section: The Adapted Mready Codementioning

confidence: 99%

“…In our earlier paper [9], we presented the global rate constant dependency on temperature and pressure. In the stabilization process, each HO * 2 radical collides with different partners.…”

Section: Specific Rate Constantsmentioning

confidence: 99%

“…Similarly to our previous work [9], we carried out Arrhenius fits of these rate constants ignoring a possible pressure dependence. The results are plotted in Fig.…”

Section: Tablementioning

confidence: 99%

“…With the aim of better understanding the HO * 2 stabilization process, our group recently adapted MReaDy, a Multiprocess Reaction Dynamics program [6][7][8], to study the evolution of the HO 2 radicals formed by collisions of H atoms with O 2 molecules [9] and following the history of these radicals in the bulk mixture. In addition to the stabilization procedure from Eq.…”

Section: Introductionmentioning

confidence: 99%

See 4 more Smart Citations

Quasiclassical Study of a Termolecular Reaction: A More Detailed Description of the Ho2 Collisional Stabilization Process

Mogo

Brandão

Wang

et al. 2023

Preprint

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Section: Tablementioning

confidence: 76%

Section: The Adapted Mready Codementioning

confidence: 99%

“…In our earlier paper [9], we presented the global rate constant dependency on temperature and pressure. In the stabilization process, each HO * 2 radical collides with different partners.…”

Section: Specific Rate Constantsmentioning

confidence: 99%

“…Similarly to our previous work [9], we carried out Arrhenius fits of these rate constants ignoring a possible pressure dependence. The results are plotted in Fig.…”

Section: Tablementioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Quasiclassical Study of a Termolecular Reaction: A More Detailed Description of the Ho2 Collisional Stabilization Process

Mogo

Brandão

Wang

et al. 2023

Preprint

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Quasiclassical study of a termolecular reaction: A more detailed description of the HO2 collisional stabilization process

Mogo

Brandão

Wang

et al. 2023

Computational and Theoretical Chemistry

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Quasi-classical trajectory analysis of three-body collision induced recombination in neutral nitrogen and oxygen

Geistfeld,

Torres,

Schwartzentruber

2023

The Journal of Chemical Physics

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We present theory and a simulation framework to model three-body collisions and gas phase recombination in dilute atom/diatom mixtures of pure oxygen (O/O2) and nitrogen (N/N2) using the Quasi-Classical Trajectory method. We formulate a three-body collision rate constant based on the lifetimes of binary collisions and initialize three-body collisions by sampling the arrival time of a third body within the lifetimes of pre-simulated binary collisions. We use this method to calculate distributions of recombined product energies, probabilities of recombination, and recombination rate constants through different collision pathways. Long-lived binary atom-diatom collisions are observed, but are too rare to play a dominant role in the recombination process for shock-heated air near the equilibrium conditions studied. The resulting recombination rate constants are within an order of magnitude of the predictions of detailed balance. Notably, the recombination simulation framework does not appeal to the principle of detailed balance and could be useful for studying conditions far from equilibrium.

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Quasiclassical study of a termolecular reaction: Application to the HO2 collisional stabilization process

Cited by 3 publications

References 34 publications

Quasiclassical Study of a Termolecular Reaction: A More Detailed Description of the Ho2 Collisional Stabilization Process

Quasiclassical Study of a Termolecular Reaction: A More Detailed Description of the Ho2 Collisional Stabilization Process

Quasiclassical study of a termolecular reaction: A more detailed description of the HO2 collisional stabilization process

Quasi-classical trajectory analysis of three-body collision induced recombination in neutral nitrogen and oxygen

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