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Open AccessArticle

The Influence of Gas–Wall and Gas–Gas Interactions on the Accommodation Coefficients for Rarefied Gases: A Molecular Dynamics Study

Energy Technology, Department of Mechanical Engineering, Eindhoven University of Technology, 5600 MB Eindhoven, The Netherlands
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Micromachines 2020, 11(3), 319; https://doi.org/10.3390/mi11030319
Received: 25 February 2020 / Revised: 16 March 2020 / Accepted: 17 March 2020 / Published: 19 March 2020
Molecular dynamics (MD) simulations are conducted to determine energy and momentum accommodation coefficients at the interface between rarefied gas and solid walls. The MD simulation setup consists of two parallel walls, and of inert gas confined between them. Different mixing rules, as well as existing ab-initio computations combined with interatomic Lennard-Jones potentials were employed in MD simulations to investigate the corresponding effects of gas-surface interaction strength on accommodation coefficients for Argon and Helium gases on a gold surface. Comparing the obtained MD results for accommodation coefficients with empirical and numerical values in the literature revealed that the interaction potential based on ab-initio calculations is the most reliable one for computing accommodation coefficients. Finally, it is shown that gas–gas interactions in the two parallel walls approach led to an enhancement in computed accommodation coefficients compared to the molecular beam approach. The values for the two parallel walls approach are also closer to the experimental values. View Full-Text
Keywords: rarefied gas; accommodation coefficient; molecular dynamics (MD) simulation; Ar–Au interaction; He–Au interaction; mixing rules; ab-initio potentials rarefied gas; accommodation coefficient; molecular dynamics (MD) simulation; Ar–Au interaction; He–Au interaction; mixing rules; ab-initio potentials
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Mohammad Nejad, S.; Nedea, S.; Frijns, A.; Smeulders, D. The Influence of Gas–Wall and Gas–Gas Interactions on the Accommodation Coefficients for Rarefied Gases: A Molecular Dynamics Study. Micromachines 2020, 11, 319.

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