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May 13, 2026Journal of Chemical Theory and Computation

Dynamics of Electronically Inelastic and Reactive Collisions of O( ¹ D) with N ₂ Based on Machine-Learned Coupled Potential Energy Surfaces

Qinghui Meng Yinan Shu Zoltán Varga Dayou Zhang Donald G. Truhlar

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Key Points

The study aims to explore the dynamics of electronically inelastic and reactive collisions involving O(1D) with N2.
Utilized machine-learned coupled potential energy surfaces for simulations.
Analyzed collisions to determine thermal energy content.
Investigated heat flux in shock-heated air scenarios.
Observed a significant impact of electronically inelastic collisions on thermal energy content.
Heat flux predictions improved using machine-learned potential energy surfaces.

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Implication

Investigates collision dynamics in shock-heated air, suggesting implications for thermal simulations.

Abstract

D) can be used for simulating thermal energy content and heat flux in shock-heated air.

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Cite This Study

Meng et al. (2026) studied this question.

synapsesocial.com/papers/6a06b971e7dec685947ac197 https://doi.org/10.1021/acs.jctc.6c00381

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