Energy accommodation under non-equilibrium conditions for aluminum-inert gas systems.

Highlights • Gas-surface potentials for Al-inert gas systems developed using DFT simulations. • Gas temperature exerts a weak effect on energy accommodation coefficient (α). • Effective energy exchange and greater α for deeper potential wells. • α vs µ curve characterized by a maximum at a specific mass ratio (µ = M g / M s). • Mass ratio exerts stronger effect than well depth on α (α Ar > α Xe > α He). ABSTRACT Molecular dynamics (MD) simulations are conducted to determine non-equilibrium energy accommodation coefficients for aluminum-inert gas systems for a surface temperature of 300 K and gas temperatures in the range of 1000–3000 K. Three different gases are considered: helium, argon, and xenon. Density functional theory (DFT) simulations are conducted to obtain gas-surface interaction potentials and these are then fed as inputs to MD simulations. Effects of temperature and atomic weight of the gas on the accommodation coefficient are explored. Calculated accommodation coefficients are of the order of 0.1 and it is weakly dependent on gas temperature, in contrast to the predictions of Altman's model. Results suggest that energy accommodation coefficients are greatest for argon and lowest for helium for all temperatures considered in this study. This is explained by independently probing the effects of well depth and mass ratio and determining the relative importance of these two effects for the systems under consideration. Lorentz–Berthelot mixing rules substantially over predict the potential well depth, resulting in higher accommodation coefficients. The underlying physics and mechanisms are unraveled using a simple 1-D collision model. Graphical abstract Image, graphical abstract [ABSTRACT FROM AUTHOR]