Verification of Nonequilibrium Chemistry Model for Hypersonic Computational Fluid Dynamics against First-principles Molecular-dynamics Simulations

Erik TORRES, Thomas E SCHWARTZENTRUBER

DOI Number: XXX-YYY-ZZZ

Conference number: HiSST2024-00231

We perform computational fluid dynamics verification studies of the Modified Marrone-Treanor multi-temperature nonequilibrium chemistry model for high-temperature air on a variety of canonical flow fields. Suitable reference solutions meant to test the model in scenarios applicable to hypersonic flight and ground test facilities have been generated via first-principles Direct Molecular Simulations, which rely exclusively on ab inito potential energy surfaces generated by computational chemists to predict the chemical and thermodynamic evolution of the flow field. The Modified Marrone-Treanor model has been built upon the same foundation by employing kinetic rates and vibrational energy-chemistry coupling terms derived from the same potential energy surfaces.

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Ab Initio Potentials, Computational Fluid Dynamics, direct molecular simulation, thermo-chemical nonequilibrium

In Categories: 1.Events, High-Speed Aerodynamics and Aerothermodynamics, HiSST 2024

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