A continuum-atomistic simulation of heat transfer in micro- and nano-flows

  • Authors:

  • Jin Liu;Shiyi Chen;Xiaobo Nie;Mark O. Robbins

  • Affiliations:

  • Department of Mechanical Engineering, The Johns Hopkins University, Baltimore, MD 21218, USA;Department of Mechanical Engineering, The Johns Hopkins University, Baltimore, MD 21218, USA and CoE and CCSE, Peking University, Beijing, China;Department of Physics and Astronomy, The Johns Hopkins University, Baltimore, MD 21218, USA and Materials and Construction Research Division, National Institute of Standards and Technology, Gaithe ...;Department of Mechanical Engineering, The Johns Hopkins University, Baltimore, MD 21218, USA and Department of Physics and Astronomy, The Johns Hopkins University, Baltimore, MD 21218, USA

  • Venue:
  • Journal of Computational Physics
  • Year:
  • 2007

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Abstract

We develop a hybrid atomistic-continuum scheme for simulating micro- and nano-flows with heat transfer. The approach is based on spatial ''domain decomposition'' in which molecular dynamics (MD) is used in regions where atomistic details are important, while classical continuum fluid dynamics is used in the remaining regions. The two descriptions are matched in a coupling region where we ensure continuity of mass, momentum, energy and their fluxes. The scheme for including the energy equation is implemented in 1-D and 2-D, and used to study steady and unsteady heat transfer in channel flows with and without nano roughness. Good agreement between hybrid results and analytical or pure MD results is found, demonstrating the accuracy of this multiscale method and its potential applications in thermal engineering.