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arXiv2026

Reactive Trace Species Modeling with the Simulation Tool PICLas

A species-specific weighting scheme for the Natural-Sample-Size collision model within the Direct Simulation Monte Carlo method is developed and implemented in the open-source gas and plasma solver PICLas. The implemented weighting scheme places particular emphasis on chemical reactions and ionization processes of trace species in order to guarantee physically accurate and low-noise simulations of atmospheric entry processes. The successful implementation and the conservation of momentum and energy during relaxation processes and chemical reactions are verified through a reservoir simulation of a reacting air mixture. As a more sophisticated validation case, atmospheric entry simulations of a cylinder at an altitude of 108 km are investigated. In a final step, the developed weighting scheme is employed to investigate ionization processes in the shock layer surrounding the RAM-C II reentry probe during atmospheric entry. The simulations showed very good agreement with experimental flight data and reduced noise in the rarefied regions for the charged species.

physics.plasm-ph↗

arXiv2026

A harmonically-coupled-anharmonic-oscillator approach for polyatomic chemistry modeling in DSMC

Atmospheric entry processes are characterized by high-enthalpy gas flows in strong thermo-chemical non-equilibrium. Accurate simulations of such conditions remain challenging due to the extreme conditions and the complex influence of internal energy modes. In particular, the common assumption of uncoupled harmonic vibrations may break down, and excited internal energy states can directly influence reaction rates. Previously, an anharmonic oscillator model has been developed by Civrais et al. to improve the accuracy of the Direct Simulation Monte Carlo (DSMC) method under such conditions. However, this extension has so far been limited to diatomic molecules. To increase the accuracy of the DSMC method in the open-source code PICLas, the anharmonic oscillator model is extended to include polyatomic species. The proposed model explicitly considers anharmonic effects and intramolecular energy redistribution. Vibrational degrees of freedom are treated in a local mode basis, in which anharmonic stretching modes are harmonically coupled by harmonic bending modes. The coupling allows for the redistribution of localized vibrational excitation. Dissociation can occur by the strong excitation of a stretching mode, and specific modes can be coupled to the reaction coordinate of the transition state in bimolecular exchange reactions. The newly developed model is evaluated by the comparison to high-fidelity calculations for a set of representative processes. Investigated are different dissociation reactions, which exhibit a high degree of energy redistribution, and the hydrogen-exchange reaction between methane and a hydrogen radical, in which only selected modes contribute to the reactive process. In addition, the recombination-dissociation equilibrium system has been investigated for methane.

physics.chem-ph↗