Implementation of new multi-temperature nonequilibrium air chemistry model for CFD based on first-principles calculations. Torres, E., Gross, T., & Schwartzentruber, T. E. In AIAA AVIATION 2023 Forum, 2023. AIAA Paper 2023-3489. doi abstract bibtex View Video Presentation: https://doi.org/10.2514/6.2023-3489.vidIn this paper we present recent updates to the Modified Marrone-Treanor thermochemical nonequilibrium model for five-species air, originally developed for computational fluid dynamics calculations of hypersonic flows. The updated (2023) version of the chemistry model used here employs new high-fidelity kinetic rate data for all air reactions (including oxygen/nitrogen/nitric oxide dissociation and Zeldovich exchange reactions) derived from quasi-classical trajectory calculations on \emphab initio potential energy surfaces. We first verify the updated chemistry model against first-principles Direct Molecular Simulations by studying nonequilibrium reacting air mixtures in space-homogeneous heat baths representative of high-temperature post-shock conditions. Once validated in these simple scenarios, we employ the model in larger-scale computational fluid dynamics studies of hypersonic flow around a geometry representing a generic flight vehicle. There we compare the Modified Marrone-Treanor predictions against the standard nonequilibrium model by Park. This research demonstrates how complex nonequilibrium chemistry induced by hypersonic flight can be incorporated into accurate and efficient models for large-scale computational fluid dynamics simulations.
@inproceedings{torres2023,
title = {Implementation of new multi-temperature nonequilibrium air chemistry model for {CFD} based on first-principles calculations},
doi = {10.2514/6.2023-3489},
abstract = {View Video Presentation: https://doi.org/10.2514/6.2023-3489.vidIn this paper we present recent updates to the Modified Marrone-Treanor thermochemical nonequilibrium model for five-species air, originally developed for computational fluid dynamics calculations of hypersonic flows. The updated (2023) version of the chemistry model used here employs new high-fidelity kinetic rate data for all air reactions (including oxygen/nitrogen/nitric oxide dissociation and Zeldovich exchange reactions) derived from quasi-classical trajectory calculations on {\textbackslash}emphab initio potential energy surfaces. We first verify the updated chemistry model against first-principles Direct Molecular Simulations by studying nonequilibrium reacting air mixtures in space-homogeneous heat baths representative of high-temperature post-shock conditions. Once validated in these simple scenarios, we employ the model in larger-scale computational fluid dynamics studies of hypersonic flow around a geometry representing a generic flight vehicle. There we compare the Modified Marrone-Treanor predictions against the standard nonequilibrium model by Park. This research demonstrates how complex nonequilibrium chemistry induced by hypersonic flight can be incorporated into accurate and efficient models for large-scale computational fluid dynamics simulations.},
urldate = {2023-08-08},
booktitle = {{AIAA} {AVIATION} 2023 {Forum}},
publisher = {AIAA Paper 2023-3489},
author = {Torres, Erik and Gross, Thomas and Schwartzentruber, Thomas E.},
year = {2023},
}
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