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Molecular dynamics for fluid mechanics in arbitrary geometries

Macpherson, G.B. and Reese, J.M. (2008) Molecular dynamics for fluid mechanics in arbitrary geometries. In: ASME 2008 6th International Conference on Nanochannels, Microchannels, and Minichannels. American Society of Mechanical Engineers, pp. 969-976. ISBN 978-0-7918-4834-0

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    Abstract

    Simulations of nanoscale systems where fluid mechanics plays an important role are required to help design and understand nano-devices and biological systems. A simulation method which hybridises molecular dynamics (MD) and continuum computational fluid dynamics (CFD) models is able to accurately represent the relevant physical phenomena and be computationally tractable. An MD code has been written to perform MD simulations in systems where the geometry is described by a mesh of unstructured arbitrary polyhedral cells that have been spatially decomposed into irregular portions for parallel processing. The MD code that has been developed may be used for simulations on its own, or may serve as the MD component of a hybrid method. The code has been implemented using OpenFOAM, an open source C++ CFD toolbox (www.openfoam.org). The requirements for two key enabling components are described. 1) Parallel generation of initial configurations of molecules in arbitrary geometries. 2) Calculation of intermolecular pair forces, including between molecules that lie on mesh portions assigned to different, and possibly non-neighbouring processors. A case study of flow in a realistic nanoscale mixing channel, where the geometry is drawn and meshed in engineering CAD tools is simulated to demonstrate the capabilities of the code.

    Item type: Book Section
    ID code: 14508
    Keywords: continuum, parallel, simulation, flow, molecular dynamics, fluid mechanics, Mechanical engineering and machinery, Solid state physics. Nanoscience, Mechanical Engineering, Mechanics of Materials, Fluid Flow and Transfer Processes
    Subjects: Technology > Mechanical engineering and machinery
    Science > Physics > Solid state physics. Nanoscience
    Department: Faculty of Engineering > Mechanical and Aerospace Engineering
    Related URLs:
      Depositing user: Strathprints Administrator
      Date Deposited: 07 Sep 2010 11:31
      Last modified: 07 Sep 2014 00:13
      URI: http://strathprints.strath.ac.uk/id/eprint/14508

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