A State-Space-View of Atom-Diatom Reactions Relevant to Rarefied Gas Flow
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arXiv
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| Auteurs principaux: | , , |
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| Format: | Preprint |
| Publié: |
2025
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| _version_ | 1866915666066407424 |
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| author | Vijayakumar, Abhirami Martin-Barrios, Raidel Meuwly, Markus |
| author_facet | Vijayakumar, Abhirami Martin-Barrios, Raidel Meuwly, Markus |
| contents | A microscopically resolved picture of energy flow in atom-diatom collisions is essential for understanding the non-equilibrium chemistry in rarefied and hypersonic gas flow. Here, a comprehensive ensemble of quasi-classical trajectories on global, reactive, and ``vetted'' potential energy surfaces are employed to construct state-resolved probability maps and to determine the dependence of the outcomes on the initial ro-vibrational states $(v,j)$. The full range of processes, including elastic, inelastic, atom exchange, reactive, and atomization are quantified, revealing distinct structure reactivity relationships. For the [OOO] system consistent trends are obtained from two high-quality potential energy surfaces, despite their different electronic structure and representation techniques. The resulting state-space description provides a comprehensive picture of energy redistribution in high-energy atom-diatom collisions, forming a basis for improved modeling of non-equilibrium chemistry in hypersonic and rarefied environments. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2512_09545 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | A State-Space-View of Atom-Diatom Reactions Relevant to Rarefied Gas Flow Vijayakumar, Abhirami Martin-Barrios, Raidel Meuwly, Markus Chemical Physics A microscopically resolved picture of energy flow in atom-diatom collisions is essential for understanding the non-equilibrium chemistry in rarefied and hypersonic gas flow. Here, a comprehensive ensemble of quasi-classical trajectories on global, reactive, and ``vetted'' potential energy surfaces are employed to construct state-resolved probability maps and to determine the dependence of the outcomes on the initial ro-vibrational states $(v,j)$. The full range of processes, including elastic, inelastic, atom exchange, reactive, and atomization are quantified, revealing distinct structure reactivity relationships. For the [OOO] system consistent trends are obtained from two high-quality potential energy surfaces, despite their different electronic structure and representation techniques. The resulting state-space description provides a comprehensive picture of energy redistribution in high-energy atom-diatom collisions, forming a basis for improved modeling of non-equilibrium chemistry in hypersonic and rarefied environments. |
| title | A State-Space-View of Atom-Diatom Reactions Relevant to Rarefied Gas Flow |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2512.09545 |