Transport-preserving neural ab initio scattering kernels for rarefied binary gas mixtures
Abstract
Neural surrogates for molecular scattering provide a route to continuously evaluable and differentiable direct simulation Monte Carlo (DSMC) collision kernels, but a small pointwise deflection-angle error is not sufficient evidence that a learned map is kinetically reliable. Diffusion, viscosity, representative collision rates, angular redistribution, and mixture relaxation are nonlinear functionals of the same scattering measure. We therefore develop a multiscale validation framework for neural ab initio scattering kernels that combines angular regression, transport cross sections, Ohr-style representative quantities, cumulative angular measures, Fourier spectral content, impact-grid and angular-noise robustness, loss-ablation diagnostics, and three solver-level DSMC mixture tests. The framework is demonstrated on a refined argon--argon J\"ager table and on helium--argon ab initio EPAPS data of Sharipov and Benites represented by a neural equal-area scattering surrogate. For He--Ar over , the surrogate preserves , , , , and within , , , , and , respectively. The cumulative angular measure agrees within , the median relative error of is , and the high-mode spectral-energy ratio is essentially unbiased. The same neural He--Ar kernel is then embedded in periodic DSMC mixture problems that separately probe mass diffusion, momentum diffusion, and two-dimensional field-level mixing. A sinusoidal composition mode is reproduced over three independent realizations with a mean normalized-history error of and . A transverse shear wave is reproduced with a history error and .
Cite
@article{arxiv.2605.24744,
title = {Transport-preserving neural ab initio scattering kernels for rarefied binary gas mixtures},
author = {Ehsan Roohi},
journal= {arXiv preprint arXiv:2605.24744},
year = {2026}
}