Hybrid atomistic-continuum multiscale method for fluid flow with density variation in microchannels

Van Huyen Vu (Laboratoire de Modélisation et Simulation Multi Echelle, MSME UMR 8208 CNRS, Universite Paris-Est Marne-la-Vallee, Marne-la-Vallée, France)
Benoît Trouette (Laboratoire de Modélisation et Simulation Multi Echelle, MSME UMR 8208 CNRS, Universite Paris-Est Marne-la-Vallee, Marne-la-Vallée, France)
Quy Dong TO (Laboratoire de Modélisation et Simulation Multi Echelle, MSME UMR 8208 CNRS, Universite Paris-Est Marne-la-Vallee, Marne-la-Vallée, France)
Eric Chénier (Laboratoire de Modélisation et Simulation Multi Echelle, MSME UMR 8208 CNRS, Universite Paris-Est Marne-la-Vallee, Marne-la-Vallée, France)

International Journal of Numerical Methods for Heat & Fluid Flow

ISSN: 0961-5539

Publication date: 2 January 2018

Abstract

Purpose

This paper aims to extend the hybrid atomistic-continuum multiscale method developed by Vu et al. (2016) to study the gas flow problems in long microchannels involving density variations.

Design/methodology/approach

The simulation domain is decomposed into three regions: the bulk where the continuous Navier–Stokes and energy equations are solved, the neighbourhood of the wall simulated by molecular dynamics and the overlap region which connects the macroscopic variables (density, velocity and temperature) between the two former regions. For the simulation of long micro/nanochannels, a strategy with multiple molecular blocks all along the fluid/solid interface is adopted to capture accurately the macroscopic velocity and temperature variations.

Findings

The validity of the hybrid method is shown by comparisons with a simplified analytical model in the molecular region. Applications to compressible and condensation problems are also presented, and the results are discussed.

Originality/value

The hybrid method proposed in this paper allows cost-effective computer simulations of large-scale problems with an accurate modelling of the transfers at small scales (velocity slip, temperature jump, thin condensation films, etc.).

Keywords

Acknowledgements

This work has benefited from a French Government grant managed by ANR within the frame of the national program Investments for the Future ANR-11-LABX-022-01. The authors also thank the Institute for Development and Resources in Intensive Scientific Computing (IDRIS/CNRS) for their support for the project i20142b7277.

Citation

Vu, V., Trouette, B., TO, Q. and Chénier, E. (2018), "Hybrid atomistic-continuum multiscale method for fluid flow with density variation in microchannels", International Journal of Numerical Methods for Heat & Fluid Flow, Vol. 28 No. 1, pp. 3-30. https://doi.org/10.1108/HFF-11-2016-0473

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Publisher

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Emerald Publishing Limited

Copyright © 2018, Emerald Publishing Limited

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