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Investigation of the effect of wall material on the exchange of information between fluid and surface using the hybrid atomistic-continuum method

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Abstract

In this paper, the hybrid atomistic-continuum (HAC) method is used to investigate the properties of fluid flow inside a cavity on different surfaces. To extract the microscopic quantities of the flow on surfaces with different conditions (rough or smooth), a combination of Materials Studio 2017 and LAMMPS software and to extract the macroscopic results of the flow, OpenFOAM software has been used. In this paper, a strategy is used to reduce the thickness of atomic domain, which can reduce the time consuming associated with HAC solver by up to 17%. The interaction of argon gas with different surfaces of copper, iron, nickel, platinum, silicon, aluminum and amorphous polyethylene was also examined using the two mixing laws of Lorentz–Berthelot (LB) and Fender–Halsey (FH), and the effects of surface material and the type of mixing law on the formation of flow inside the cavity were investigated. Based on different simulations, it was shown that the FH mixing law can predict the potential energy more accurately than the LB mixing law. It was also shown that the TMAC increases by 4 and 3%, respectively, by creating the protrusions on the iron surface and creating the xenon coating on it.

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Acknowledgements

This work was supported financially by the Nuclear Fuel Cycle Research School at Atomic Energy Organization of Iran, P.O. Box: 1439955931.

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  1. Nuclear Fuel Cycle Research School, Nuclear Science and Technology Research Institute, AEOI, P.O. Box: 11365-8486, Tehran, Iran

    Sadegh Yousefi-Nasab, Javad Karimi-Sabet & Jaber Safdari

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Yousefi-Nasab, S., Karimi-Sabet, J. & Safdari, J. Investigation of the effect of wall material on the exchange of information between fluid and surface using the hybrid atomistic-continuum method. Comp. Part. Mech. 10, 565–584 (2023). https://doi.org/10.1007/s40571-022-00512-7

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