Atomistic-continuum hybrid simulations for compressible gas flow in a parallel nanochannel

WJ Zhou and ZQ Yu and ZZ Li and JJ Wei and WQ Tao, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 108, 2100-2106 (2017).

DOI: 10.1016/j.ijheatmasstransfer.2017.01.042

An atomistic-continuum hybrid method is proposed to simulate the compressible gas flow in nanochannel. Based on the domain decomposition method, the computational region is divided into two parts: the atomistic part and the continuum part. In the region near the wall, the molecular dynamics (MD) simulation is used; in the bulk region, finite volume method (FVM) is employed, which also provides necessary information for constructing inlet and outlet boundary conditions of atomistic part. After some validation of the hybrid code, it is used to study the Poiseuille flow in nano-scale channel. Pressures at the inlet and outlet boundaries are both generated as expected, and the pressure gradient is induced along the channel. The velocity and pressure profiles from the hybrid method agree well with full MD simulation. The variations of slip velocity and dimensionless slip length with Knudsen number are also studied, and a linear equation between dimensionless slip length and Knudsen number is obtained. (C) 2017 Elsevier Ltd. All rights reserved.

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