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

被引：18
|
作者：
Alexiadis, Alessio [1 ]
Lockerby, Duncan A. [1 ]
Borg, Matthew K. [2 ]
Reese, Jason M. [2 ]
机构：
[1] Univ Warwick, Sch Engn, Coventry CV4 7AL, W Midlands, England
[2] Univ Strathclyde, Glasgow G1 1XJ, Lanark, Scotland
来源：
COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING | 2013年 / 264卷
基金：
英国工程与自然科学研究理事会;
关键词：
Atomistic-continuum hybrid modelling; Molecular dynamics; Fluid dynamics; MOLECULAR-DYNAMICS; MULTISCALE METHOD; WATER; DENSITY; STRESS; FLUIDS;
D O I：
10.1016/j.cma.2013.05.020
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
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. (C) 2013 The Authors. Published by Elsevier B.V. All rights reserved.
引用
收藏
页码：81 / 94
页数：14
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