An Ab Initio Quantum-Chemistry-Based Three-Temperature Approach for Non-Equilibrium Hypersonic Flows: Application to Homogeneous 0-D Chemical Systems
Abstract
This work presents an ab initio quantum-chemistry-based one-bin, three-temperature (1-bin 3T) model for non-equilibrium thermochemistry of homogeneous chemical systems in their electronic ground state, derived using the multi-group maximum-entropy principle. The proposed framework captures both vibrational and rotational non-equilibrium effects, thereby enabling an accurate representation of thermochemical behavior in high-temperature gases. To account for departures from equilibrium dissociation, a non-equilibrium correction factor derived from ro-vibrational State-to-State (StS) analysis is incorporated into the population distribution. Because this correction is constructed from the quasi-steady-state (QSS) distribution, the resulting model is valid only for systems and conditions under which the QSS assumption holds. The proposed 1-bin 3T model is validated across a broad range of zero-dimensional test cases through comparisons with high-fidelity StS simulations and Direct Molecular Simulations (DMS). The results demonstrate excellent agreement between the reduced-order model and high-fidelity approaches for both dissociating and recombining environments. Overall, the 1-bin 3T model shows strong potential as an efficient and accurate framework for modeling non-equilibrium thermochemical behavior, while keeping computational costs orders of magnitude lower than the high fidelity ro-vibrational StS simulations.
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BibTeX
@misc{notey2026initio,
title = {{An Ab Initio Quantum-Chemistry-Based Three-Temperature Approach for Non-Equilibrium Hypersonic Flows: Application to Homogeneous 0-D Chemical Systems}},
author = {Aakanksha Notey and Sung Min Jo and Marco Panesi},
howpublished = {arXiv},
year = {2026},
month = oct,
doi = {10.48550/arxiv.2610.35800},
eprint = {2610.35800},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2610.35800},
}
RIS
TY - UNPB
TI - An Ab Initio Quantum-Chemistry-Based Three-Temperature Approach for Non-Equilibrium Hypersonic Flows: Application to Homogeneous 0-D Chemical Systems
AU - Aakanksha Notey
AU - Sung Min Jo
AU - Marco Panesi
PY - 2026
DA - 2026/10/26
PB - arXiv
DO - 10.48550/arxiv.2610.35800
UR - https://arxiv.org/abs/2610.35800
AB - This work presents an ab initio quantum-chemistry-based one-bin, three-temperature (1-bin 3T) model for non-equilibrium thermochemistry of homogeneous chemical systems in their electronic ground state, derived using the multi-group maximum-entropy principle. The proposed framework captures both vibrational and rotational non-equilibrium effects, thereby enabling an accurate representation of thermochemical behavior in high-temperature gases. To account for departures from equilibrium dissociation, a non-equilibrium correction factor derived from ro-vibrational State-to-State (StS) analysis is incorporated into the population distribution. Because this correction is constructed from the quasi-steady-state (QSS) distribution, the resulting model is valid only for systems and conditions under which the QSS assumption holds. The proposed 1-bin 3T model is validated across a broad range of zero-dimensional test cases through comparisons with high-fidelity StS simulations and Direct Molecular Simulations (DMS). The results demonstrate excellent agreement between the reduced-order model and high-fidelity approaches for both dissociating and recombining environments. Overall, the 1-bin 3T model shows strong potential as an efficient and accurate framework for modeling non-equilibrium thermochemical behavior, while keeping computational costs orders of magnitude lower than the high fidelity ro-vibrational StS simulations.
ER -