Coupled continuum hydrodynamics and molecular dynamics method for multiscale simulation

Matthew Karl Borg, Duncan A. Lockerby, Jason Reese

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Abstract

We present a new hybrid methodology for carrying out multiscale simulations of
flow problems lying between continuum hydrodynamics and molecular dynamics, where macro/micro lengthscale separation exists only in one direction. Our multiscale method consists of an iterative technique that couples mass and momentum flux between macro and micro domains, and is tested on a converging/diverging nanochannel case containing flow of a simple Lennard-Jones liquid. Comparisons agree well with a full MD simulation of the same test case.
Original languageEnglish
Number of pages8
Publication statusPublished - 22 Aug 2011
Event3rd Micro and Nano Flows Conference, MNF11 - Thessaloniki, Greece
Duration: 22 Aug 201124 Aug 2011

Conference

Conference3rd Micro and Nano Flows Conference, MNF11
CountryGreece
CityThessaloniki
Period22/08/1124/08/11

Keywords

  • micro flows
  • molecular dynamics
  • multiscale
  • hybrid
  • continuum hydrodynamics

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    Borg, M. K., Lockerby, D. A., & Reese, J. (2011). Coupled continuum hydrodynamics and molecular dynamics method for multiscale simulation. Paper presented at 3rd Micro and Nano Flows Conference, MNF11, Thessaloniki, Greece.