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Thermally induced stress in a nanoconfined gas medium

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Abstract

Molecular dynamics simulations of static argon gas at three different levels of rarefaction are conducted for a channel of 5.4 nm height to investigate the simultaneous effect of the wall force field and the gas temperature on the stress distribution along the channel height. Using the interactive thermal wall model, different temperatures are applied on the channel walls to be able to investigate the effect of the wall temperature and the induced heat flux through the gas medium on the stress distribution. Considering the monoatomic neutral argon gas, the kinetic, particle-particle virial, and surface-particle virial are considered for computing the stress distribution along the channel height. The normal stress components in the bulk gas region are distributed isotropically regardless of the gas density, temperature, and induced heat flux through the domain, while an anisotropy is observed due to the presence of the surface-particle virial. As the gas becomes hotter, the velocity of the gas atoms increases, and thus the kinetic stress component also increases. Besides, the gas density in the wall force field region reduces which eventually attenuates the surface-particle and particle-particle virial stress within 1 nm from each wall. This effect was also observed as the gas becomes cooler. It is shown that the combination of gas density, wall temperature, and induced heat flux are the main parameters which determine the distribution of stress within the gas medium especially in the wall force field region where repulsive and attractive interactions exist.

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Authors and Affiliations

  1. Faculty of Mechanical Engineering, Tarbiat Modares University, Tehran, 14115143, Iran

    Reza Rabani & Ghassem Heidarinejad

  2. Helmholtz Institute Erlangen-NĂĽrnberg for Renewable Energy (IEK-11), Forschungszentrum JĂĽlich, FĂĽrther Strasse 248, 90429, Nuremberg, Germany

    Jens Harting

  3. Department of Chemical and Biological Engineering, Friedrich-Alexander-Universität Erlangen-Nürnberg, Fürther Strasse 248, 90429, Nuremberg, Germany

    Jens Harting

  4. Department of Mechanical Engineering, Foolad Institute of Technology, Fooladshahr, Isfahan, 8491663763, Iran

    Ebrahim Shirani

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  1. Reza Rabani
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Correspondence to Reza Rabani.

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Rabani, R., Heidarinejad, G., Harting, J. et al. Thermally induced stress in a nanoconfined gas medium. J Mol Model 26, 180 (2020). https://doi.org/10.1007/s00894-020-04443-z

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