Impact of surface physisorption on the gas scattering dynamics

This dataset contains molecular dynamics LAMMPS files and post-processing scripts to reproduce gas scattering data from our article. This work presents a scattering kernel model that considers the effect of gas adsorption on flow systems operating at low pressures or micro/nano scales. The proposed model successfully captures the behaviour of molecules colliding with solid surfaces under different densities, utilising the Cercignani-Lampis model for low bulk density and the Maxwell model for high bulk density. The proposed model is validated using high-fidelity molecular dynamics simulations, demonstrating its accuracy in predicting scattering patterns and accommodation coefficients for various gas-surface combinations. We present our molecular dynamics simulation setup files in this data set. The dataset relates to the upcoming publication Yichong Chen, Livio Gibelli, Jun Li, Matthew K. Borg (accepted for publication), "Impact of surface physisorption on the gas scattering dynamics", Journal of Fluid Mechanics.