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

Alessio Alexiadis*, Duncan A. Lockerby, Matthew K. Borg, Jason M. Reese

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

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.

Original languageEnglish
Pages (from-to)81-94
Number of pages14
JournalComputer Methods in Applied Mechanics and Engineering
Volume264
DOIs
Publication statusPublished - 1 Sep 2013

Keywords

  • atomistic-continuum hybrid modelling
  • molecular dynamics
  • fluid dynamics
  • nanochannels
  • nanofluidics
  • multiscale simulations
  • heat transfer
  • fluids
  • incompressible flows
  • Laplacian
  • numerical methods

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