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Molecular dynamics simulations of shear-driven gas flows in nano-channels

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Abstract

Using the recently developed smart wall molecular dynamics algorithm, shear-driven gas flows in nano-scale channels are investigated to reveal the surface–gas interaction effects for flows in the transition and free molecular flow regimes. For the specified surface properties and gas–surface pair interactions, density and stress profiles exhibit a universal behavior inside the wall force penetration region at different flow conditions. Shear stress results are utilized to calculate the tangential momentum accommodation coefficient (TMAC) between argon gas and FCC walls. The TMAC value is shown to be independent of the flow properties and Knudsen number in all simulations. Velocity profiles show distinct deviations from the kinetic theory based solutions inside the wall force penetration depth, while they match the linearized Boltzmann equation solution outside these zones. Results indicate emergence of the wall force field penetration depth as an additional length scale for gas flows in nano-channels, breaking the dynamic similarity between rarefied and nano-scale gas flows solely based on the Knudsen and Mach numbers.

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Acknowledgment

This work was supported by the National Science Foundation under Grant No. DMS 0807983.

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  1. Institute of Micro and Nanotechnology, Old Dominion University, Norfolk, VA, 23529-0247, USA

    Murat Barisik & Ali Beskok

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  1. Murat Barisik
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  2. Ali Beskok
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Correspondence to Ali Beskok.

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Barisik, M., Beskok, A. Molecular dynamics simulations of shear-driven gas flows in nano-channels. Microfluid Nanofluid 11, 611–622 (2011). https://doi.org/10.1007/s10404-011-0827-0

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