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Molecular diffusion of mass and energy predicted by ab initio potential energy surfaces for air components at high temperatures

Paolo Valentini* and Maninder S. Grover†

Nicholas J. Bisek‡

  • University of Dayton Research Institute, 1700 South Patterson Blvd, Dayton, Ohio 45469, USA

  • Air Force Research Laboratory, Wright-Patterson Air Force Base, Ohio 45433, USA

  • *pvalentini1@udayton.edu
  • †mgrover1@udayton.edu
  • ‡nicholas.bisek.1@us.af.mil
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Phys. Rev. Fluids 9, 013401 – Published 9 January, 2024

DOI: https://doi.org/10.1103/PhysRevFluids.9.013401

Abstract

The thermal conductivity and self-diffusion coefficients for molecular nitrogen and oxygen are investigated with the direct molecular simulation (DMS) technique using high-fidelity, ab initio potential energy surfaces. The DMS results are compared to available experimental data, and remarkable agreement is observed in all cases. Such comparisons are restricted to relatively low temperature, typically below 2000 K. For temperatures up to 10 000 K, the DMS data are also in excellent agreement with the corresponding transport properties obtained using kinetic theory based on collision integrals evaluated with simplified, point-particle interatomic potentials. An analysis of the Eucken approximation shows that the Eucken correction factor is based upon reasonably accurate assumptions, but a significant improvement can be obtained by properly accounting for the ratio of mass to momentum diffusion. Finally, it is shown that the DMS transport data for mass, momentum, and energy are consistent with kinetic theory across a wide range of temperatures, thus offering convincing evidence for the reliability of the methodologies employed for their determination.

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Outline

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Phys. Rev. Fluids 9, 013401– Published 9 January, 2024
  • Received 21 August 2023
  • Accepted 12 December 2023
Article part of CHORUS
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