Ab initio molecular dynamics, which employs density functional theory, is used to study thermal energy transport phenomena in nanoscale structures. Thermal equilibration in multiple thin layer structures with thicknesses less than 1 nm per layer is simulated. Different types of layer combinations are investigated. Periodic boundary conditions in all directions are used in all cases. Two neighboring layers are first set to different temperatures using Nosé–Hoover thermostats, and then the process of energy equilibration is simulated with a “free run” (without any thermostat controlling the temperatures). The temperature evolutions in the two neighboring layers are computed. The atomic vibration power spectra are calculated and used to explain the phenomena observed in the simulation.
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e-mail: luotengf@msu.edu
e-mail: lloyd@egr.msu.edu
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December 2008
This article was originally published in
Journal of Heat Transfer
Research Papers
Ab Initio Molecular Dynamics Study of Nanoscale Thermal Energy Transport
Tengfei Luo,
Tengfei Luo
Department of Mechanical Engineering,
e-mail: luotengf@msu.edu
Michigan State University
, 2555 Engineering Building, East Lansing, MI 48824
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John R. Lloyd
John R. Lloyd
Department of Mechanical and Astronautical Engineering,
e-mail: lloyd@egr.msu.edu
Naval Postgraduate School
, 333 Watkins Hall, Monterey, CA 93943
Search for other works by this author on:
Tengfei Luo
Department of Mechanical Engineering,
Michigan State University
, 2555 Engineering Building, East Lansing, MI 48824e-mail: luotengf@msu.edu
John R. Lloyd
Department of Mechanical and Astronautical Engineering,
Naval Postgraduate School
, 333 Watkins Hall, Monterey, CA 93943e-mail: lloyd@egr.msu.edu
J. Heat Transfer. Dec 2008, 130(12): 122403 (7 pages)
Published Online: September 18, 2008
Article history
Received:
October 8, 2007
Revised:
June 5, 2008
Published:
September 18, 2008
Citation
Luo, T., and Lloyd, J. R. (September 18, 2008). "Ab Initio Molecular Dynamics Study of Nanoscale Thermal Energy Transport." ASME. J. Heat Transfer. December 2008; 130(12): 122403. https://doi.org/10.1115/1.2976562
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Molecular Dynamics Simulations in Nanoscale Heat Transfer: A Mini Review
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