In rarefied gas flows, discontinuity phenomena such as velocity slip and temperature jump commonly appear in the gas layer adjacent to a solid boundary. Due to the physical complexity of the interactions at the gas-solid interface, particularly in the case of systems with local nonequilibrium state, boundary models with limited number of parameters cannot completely describe the reflection of gas molecules at the boundary. In this work, the Gaussian mixture (GM) model, which is an unsupervised machine learning technique, is employed to construct a statistical gas-solid surface scattering model based on the collisional data obtained from molecular dynamics (MD) simulations. The GM model is applied to study Couette flow for different inert gases (Ar and He) confined between two parallel infinite gold walls at different temperatures. A direct comparison between the results obtained from the GM model and the Cercignani-Lampis-Lord (CLL) scattering kernel against the MD collisional data in terms of the distribution of the predicted postcollisional velocities, and accommodation coefficients has shown that the results from the GM model are an excellent match with the MD results outperforming the CLL scattering kernel. As an example, for He gas, while the predicted energy accommodation coefficient by the CLL model is more than two times higher than the MD predictions, the value computed by the GM model is in excellent agreement with the MD results. This superior performance of the GM model confirms its high potential to derive a generalized boundary condition in systems encountered with highly nonequilibrium and complex gas flow conditions.

• Received 11 March 2021
• Accepted 17 June 2021

DOI:https://doi.org/10.1103/PhysRevE.104.015309