Coupled continuum hydrodynamics and molecular dynamics method for multiscale simulation

Matthew Karl Borg, Duncan A. Lockerby, Jason Reese

Research output: Contribution to conferencePaper

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.
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

Fingerprint

Multiscale Simulation
Molecular Dynamics
Macros
Molecular dynamics
Hydrodynamics
Continuum
MD Simulation
Multiscale Methods
Lennard-Jones
Length Scale
Momentum
Liquid
Fluxes
Methodology
Liquids

Keywords

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

Cite this

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.
Borg, Matthew Karl ; Lockerby, Duncan A. ; Reese, Jason. / Coupled continuum hydrodynamics and molecular dynamics method for multiscale simulation. Paper presented at 3rd Micro and Nano Flows Conference, MNF11, Thessaloniki, Greece.8 p.
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Borg, MK, Lockerby, DA & 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, 22/08/11 - 24/08/11, .

Coupled continuum hydrodynamics and molecular dynamics method for multiscale simulation. / Borg, Matthew Karl; Lockerby, Duncan A. ; Reese, Jason.

2011. Paper presented at 3rd Micro and Nano Flows Conference, MNF11, Thessaloniki, Greece.

Research output: Contribution to conferencePaper

TY - CONF

T1 - Coupled continuum hydrodynamics and molecular dynamics method for multiscale simulation

AU - Borg, Matthew Karl

AU - Lockerby, Duncan A.

AU - Reese, Jason

PY - 2011/8/22

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N2 - 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.

AB - 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.

KW - micro flows

KW - molecular dynamics

KW - multiscale

KW - hybrid

KW - continuum hydrodynamics

UR - http://www.mnf2011.com

M3 - Paper

ER -

Borg MK, Lockerby DA, Reese J. Coupled continuum hydrodynamics and molecular dynamics method for multiscale simulation. 2011. Paper presented at 3rd Micro and Nano Flows Conference, MNF11, Thessaloniki, Greece.