Discrete Rotational Energy for Polyatomic Molecules in Direct Simulation Monte Carlo

D S Liechty; D Crouse; T E Schwartzentruber

NASA NTRS · 20260004713

Discrete Rotational Energy for Polyatomic Molecules in Direct Simulation Monte Carlo

D S Liechty·D Crouse·T E Schwartzentruber

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Abstract

Accurate prediction of aerothermodynamic loads in thermal non-equilibrium flows requires precise modeling of internal energy exchange. While previous direct simulation Monte Carlo frameworks have successfully implemented discrete rotational energy models for diatomic species, the treatment of polyatomic molecules has traditionally relied on continuous energy assumptions that break down at low temperatures and neglect critical high-temperature corrections. This study extends the discrete rotational energy models of Boyd and Gimelshein to fully encompass polyatomic molecules. The proposed framework implements quantized rotational energy level sampling for linear, spherical, and symmetric/asymmetric top rotors. Crucially, the model incorporates centrifugal distortion to address the limitations of the rigid-rotor assumption at hypersonic temperatures, and accounts for nuclear spin parity, which dictates the permissible rotational states and macroscopic specific heats at low temperatures. The model is verified through equilibrium sampling procedures, demonstrating agreement with theoretical quantum Boltzmann distributions and accurately reproducing thermophysical properties across a wide range of temperatures.

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DSMC Polyatomic Discrete Rotation

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D S Liechty, D Crouse, T E Schwartzentruber. Discrete Rotational Energy for Polyatomic Molecules in Direct Simulation Monte Carlo. https://ntrs.nasa.gov/citations/20260004713

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DSMC subject Discrete Rotation subject Polyatomic subject

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Discrete Rotational Energy for Polyatomic Molecules in Direct Simulation Monte Carlo

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