Search arXivSearch

arXiv · 2508.05642

A second-order particle Fokker-Planck-Master method for diatomic gas flows

Abstract

The direct simulation Monte Carlo (DSMC) method is widely used to describe rarefied gas flows. The DSMC method accounts for the transport and collisions of computational particles, resulting in higher computational costs in the continuum regime. The Fokker-Planck (FP) model approximates particle collisions as Brownian motion to reduce computational cost. Advanced FP models have been developed to enhance physical fidelity, ensuring the correct Prandtl number and the H-theorem. The FP model has further been extended to handle diatomic gases, such as the Fokker-Planck-Master (FPM) model. Alongside these developments in modeling, computational efficiency has also been improved by achieving second-order spatial and temporal accuracy, as demonstrated in the unified stochastic particle FP (USP-FP) method. However, these accuracy improvements have not yet been extended to diatomic gases, which are essential for engineering applications such as atmospheric reentry. This study proposes a unified stochastic particle Fokker-Planck-Master (USP-FPM) method for diatomic gases that achieves second-order accuracy in both time and space. Temporal accuracy is enhanced by reproducing second-order energy, viscous stress, and heat flux relaxations. Spatial accuracy is improved by employing a first-order polynomial reconstruction method. Three test cases are investigated: homogeneous relaxation, Poiseuille flow, and hypersonic flow around a cylinder. The results show that the USP-FPM method provides accurate solutions even with coarser cell sizes and larger time steps compared to the DSMC and FPM methods. In particular, for the hypersonic flow around a cylinder, the USP-FPM method achieves a speed-up factor of 28 compared to the DSMC method, while maintaining accuracy.

Explore related subjects

Keep this discovery

Explore connections, maps & timelines

BibTeXRIS

Joonbeom Kim, Eunji Jun. 2025-07-24. A second-order particle Fokker-Planck-Master method for diatomic gas flows. https://arxiv.org/abs/2508.05642

Cite the original work for its findings. Save a collection to share your selection of sources.

KEEP EXPLORING

Related papers

Bi-Hamiltonian in Semiflexible Polymers built upon Overdamping Process

Quantifying the interaction between a system of interest and its ambient conditions, the memory effect links the states of two distinct Hamiltonians: one for the target system and one for the environment. In this paper, we propose the diffusion process derived from the Smoluchowski equation that can derive the evolution process described by the memory effect integration in a non Markovian regime. The Smoluchowski picture, within the framework of stochastic thermodynamics, justifies a diffusion process incorporated into the equations of motion, and the result of the derivation enables a coarse-grained molecular dynamics simulation with the modified equation of motion to reproduce attenuation from collisions between single walled carbon nanotubes (SWCNTs) under far from equilibrium conditions. The results of the numerical experiments on the collision confirm that heat diffusion compensates for the correlated momentum arising from the memory effect between the two Hamiltonians in both equilibrium and far from equilibrium states.

physics.comp-ph

Translation of transient acoustic fields

A method is presented for the translation of acoustic field data from a source to a target region. Field data are represented as spherical harmonic expansions on spheres surrounding the source and target regions respectively and expansions are translated using a ``point and shoot'' method using the Kirchhoff--Helmholtz integral to carry out an axial translation from one sphere to the other. The principal motivation for the method is its use in a time-domain Fast Multipole Method, and test cases reflective of this application are presented. The method converges to six digits for appropriate values of parameters and for the values of $N$ considered here computational effort scales approximately as $N^{2}$ where $N$ is the order of spherical harmonic expansion for the field data. The method is causal and thus avoids artifacts generated in methods which are not based on intrinsically causal formulations.

physics.comp-ph

Learning continuous reaction paths for transition-state prediction

Transition states are defined by reaction pathways, yet most machine-learning methods predict them as isolated geometries. We introduce MARC-TS, a two-stage framework that learns a continuous, endpoint-conditioned path, queries it at any resolution and uses local path context to refine a transition-state candidate. We construct T1x-IRC-8K, a dataset of 8,209 reactions and 1,088,725 path-resolved geometries. On held-out reactions, the path model reduced complete-path error by 48.4% relative to endpoint interpolation, and the localizer achieved a mean aligned structural error of 0.127 Å. Quantum-chemical optimization and vibrational analysis yielded 405 frequency-confirmed first-order saddle-point candidates from 410 predictions. In a 100-reaction nudged elastic band comparison, learned-path initialization reached a joint geometry-and-force target for 66% of reactions, compared with 12% for geometric interpolation after 100 optimizer steps. By treating the path as a reusable representation rather than an auxiliary output, MARC-TS connects transition-state prediction, mechanistic interpretation and quantum-chemical refinement.

physics.comp-ph