English

Transport-preserving neural ab initio scattering kernels for rarefied binary gas mixtures

Chemical Physics 2026-05-26 v1

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 \Er/\kb10 K\Er/\kb\ge10~\mathrm{K}, the surrogate preserves \QD\QD, \Qmu\Qmu, \Qmu/\QD\Qmu/\QD, \RCS\RCS, and \SigVSS\SigVSS within 0.75%0.75\%, 1.37%1.37\%, 0.84%0.84\%, 1.21%1.21\%, and 1.46%1.46\%, respectively. The cumulative angular measure agrees within 1.43%1.43\%, the median relative L2L_2 error of χ(q)\chi(q) is 3.4×1033.4\times10^{-3}, 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 1.28±0.22%1.28\pm0.22\% and D\NN/D\EPAPS=1.015±0.013D_{\NN}/D_{\EPAPS}=1.015\pm0.013. A transverse shear wave is reproduced with a 1.58%1.58\% history error and ν\NN/ν\EPAPS=0.989\nu_{\NN}/\nu_{\EPAPS}=0.989.

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}
}
R2 v1 2026-07-22T07:30:22.991Z