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

Alessio Alexiadis, Duncan A. Lockerby, Matthew Karl Borg, Jason Reese

Research output: Contribution to journalArticle

16 Citations (Scopus)

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.
LanguageEnglish
Pages81-94
Number of pages14
JournalComputer Methods in Applied Mechanics and Engineering
Volume264
DOIs
Publication statusPublished - 1 Sep 2013

Fingerprint

Hybrid Simulation
Continuum
MD Simulation
continuums
Viscous Dissipation
equilibrium flow
Stress Tensor
stress tensors
Hybrid Algorithm
Heat Flux
Tensors
Heat flux
heat flux
Gravity
Gravitation
dissipation
simulation
Benchmark
gravitation
Temperature

Keywords

  • Atomistic-continuum hybrid modelling
  • Molecular dynamics
  • Fluid dynamics

Cite this

Alexiadis, Alessio ; Lockerby, Duncan A. ; Borg, Matthew Karl ; Reese, Jason. / A Laplacian-based algorithm for non-isothermal atomistic-continuum hybrid simulation of micro and nano-flows. In: Computer Methods in Applied Mechanics and Engineering. 2013 ; Vol. 264. pp. 81-94.
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A Laplacian-based algorithm for non-isothermal atomistic-continuum hybrid simulation of micro and nano-flows. / Alexiadis, Alessio; Lockerby, Duncan A. ; Borg, Matthew Karl; Reese, Jason.

In: Computer Methods in Applied Mechanics and Engineering, Vol. 264, 01.09.2013, p. 81-94.

Research output: Contribution to journalArticle

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