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Toward ab initio molecular simulation of reacting air: Mach 15 air flow over a blunt wedge

Published online by Cambridge University Press:  10 October 2024

Paolo Valentini Open the ORCID record for Paolo Valentini [Opens in a new window] ,
Maninder S. Grover Open the ORCID record for Maninder S. Grover [Opens in a new window]  and
Nicholas J. Bisek Open the ORCID record for Nicholas J. Bisek [Opens in a new window]
Paolo Valentini*
Affiliation:
Air Force Research Laboratory, Kirtland Air Force Base, NM 87106, USA
Maninder S. Grover
Affiliation:
University of Dayton Research Institute, 1700 South Patterson Blvd, Dayton, OH 45469, USA
Nicholas J. Bisek
Affiliation:
Air Force Research Laboratory, Wright-Patterson Air Force Base, OH 45433, USA
*
†Email address for correspondence: [email protected]
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Abstract

We present a Mach 15 air flow over a blunt two-dimensional wedge simulated using the direct molecular simulation method. As electronically excited states are not modelled, the resulting air mixture around the wedge contains the electronic ground states only, namely ${\rm N}_2(\text {X}^1 \varSigma _g^{+})$, ${\rm O}_2(\text {X}^3 \varSigma _g^{-})$, ${\rm NO}(\text {X}^2\varPi _r)$, ${\rm N}(^4{\rm S})$ and ${\rm O}(^3{\rm P})$. All the potential energy surfaces (PESs) that are used to model the various interactions between air particles are ab initio, with two notable exceptions, namely ${\rm N}_2+{\rm NO}$ and ${\rm O}_2+{\rm NO}$. At the selected free-stream conditions, strong vibrational non-equilibrium is observed in the shock layer. The flow is characterized by significant chemical activity, with near-complete oxygen dissociation, considerable formation of NO and minimal molecular nitrogen dissociation. Complex mass diffusion kinetics, driven by composition, temperature and pressure gradients, are identified in the shock layer. All these physical phenomena are directly coupled to, and responsible for, the mechanics of the gas flow and are all solely traceable to the PESs’ inputs, without the need for any thermochemical models, mixing rules or constitutive laws for transport properties. Because the flow is entirely at near-continuum conditions, it is a gas-phase thermophysics benchmark that is useful to enhance the fidelity of continuum models used in computational fluid dynamics of hypersonic flows.

JFM classification

Aerodynamics: High-speed flow Compressible Flows: Hypersonic Flow Reacting Flows: Laminar reacting flows
Type
JFM Papers
Information
Journal of Fluid Mechanics , Volume 997 , 25 October 2024 , A27
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Creative Commons
This is a work of the US Government and is not subject to copyright protection within the United States.
Copyright
© US Air Force Research Laboratory, 2024. Published by Cambridge University Press.

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