A Laplacian-based algorithm for non-isothermal atomistic-continuum hybrid simulation of micro and nano-flows

Alexiadis, Alessio and Lockerby, Duncan A. and Borg, Matthew Karl and Reese, Jason (2013) A Laplacian-based algorithm for non-isothermal atomistic-continuum hybrid simulation of micro and nano-flows. Computer Methods in Applied Mechanics and Engineering, 264. pp. 81-94. ISSN 0045-7825 (https://doi.org/10.1016/j.cma.2013.05.020)

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Abstract

We propose a new hybrid algorithm for incompressible micro and nanoflows that applies to non-isothermal steady-state flows and does not require the calculation of the Irving–Kirkwood stress tensor or heat flux vector. The method is validated by simulating the flow in a channel under the effect of a gravity-like force with bounding walls at two different temperatures and velocities. The model shows very accurate results compared to benchmark full MD simulations. In the temperature results, in particular, the contribution of viscous dissipation is correctly evaluated.

ORCID iDs

Alexiadis, Alessio, Lockerby, Duncan A., Borg, Matthew Karl and Reese, Jason ORCID logoORCID: https://orcid.org/0000-0001-5188-1627;
CORE (COnnecting REpositories)