J. Boskovic, M. Schütte, N. Segreto, L.K.H. Kruse, A. Riffelt, K.-S. Ellenberger, A. Schlitzer, L. Voigt, S. Hocker, H. Lipp, J. Roth, J. Kästner, S. Löhle, A. Beck, M. Pfeiffer, S. Fasoulas

Predicting aerodynamic forces in very low Earth orbit (VLEO) requires a gas-surface interaction model that connects atomic-scale surface mechanisms to spacecraft-scale quantities. This paper presents the common numerical and experimental workflow of projects A01-A04 within CRC 1667 ATLAS. At the atomistic scale, density-functional calculations, machine-learned interatomic potentials, classical force fields, and molecular dynamics simulations are used to resolve hyperthermal atomic-oxygen impacts on representative oxide surfaces. The resulting conditional statistics of reflection, adsorption, desorption, energy transfer, and momentum transfer provide the input for a data-driven scattering kernel. At the mesoscopic scale, a conditional variational autoencoder samples reflected particle states as a wall boundary condition in Direct Simulation Monte Carlo (DSMC). Surface momentum fluxes are then integrated into lift and drag coefficients, forces, and moments. Multi-fidelity Monte Carlo combines a limited number of high-fidelity kinetic simulations with inexpensive panel-method evaluations to propagate environmental uncertainty at tractable cost. A complementary validation route is being established using a ground-based atomic-oxygen facility, its numerical reconstruction, and diagnostics for particle flux, number density, velocity, and composition. The main contribution of this paper is the explicit definition of the quantities transferred between scales, the present maturity of each interface, and a two-level validation strategy that first establishes the incident facility flow and subsequently assesses the surface-response model. The workflow provides a consistent route from individual oxygen impacts to mission-relevant aerodynamic predictions without hiding unresolved model-form and measurement uncertainties at the scale interfaces.

Deutscher Luft- und Raumfahrtkongress 2026, Aachen

Deutsche Gesellschaft für Luft- und Raumfahrt - Lilienthal-Oberth e.V., Bonn, 2026

Conference Paper

englisch

21,0 x 29,7 cm, 9 Seiten

urn:nbn:de:101:1-2611111404183.343707093010

10.25967/680070

very low Earth orbit, gas-surface interaction, atomic oxygen, molecular dynamics, Direct Simulation Monte Carlo, scattering kernel, uncertainty quantification, experimental validation

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Boskovic, J.; Schütte, M.; et al. (2026): An Atomistic-to-Macroscopic Workflow for Gas–Surface Interaction Modeling in VLEO with a Route toward Experimental Validation. Deutsche Gesellschaft für Luft- und Raumfahrt - Lilienthal-Oberth e.V.. (Text). https://doi.org/10.25967/680070. urn:nbn:de:101:1-2611111404183.343707093010.

11.11.2026