In this paper, equilibrium molecular dynamics simulations were performed on Au-SAM (self-assembly monolayer)-Au junctions. The SAM consisted of alkanedithiol molecules. The out-of-plane (-direction) thermal conductance and in-plane (- and -direction) thermal conductivities were calculated. The simulation finite size effect, gold substrate thickness effect, temperature effect, normal pressure effect, molecule chain length effect, and molecule coverage effect on thermal conductivity/conductance were studied. Vibration power spectra of gold atoms in the substrate and sulfur atoms in the SAM were calculated, and vibration coupling of these two parts was analyzed. The calculated thermal conductance values of Au-SAM-Au junctions are in the range of experimental data on metal-nonmetal junctions. The temperature dependence of thermal conductance has a similar trend to experimental observations. It is concluded that the Au-SAM interface resistance dominates thermal energy transport across the junction, while the substrate is the dominant media in which in-plane thermal energy transport happens.
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e-mail: luotengf@msu.edu
e-mail: lloyd@egr.msu.edu
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Equilibrium Molecular Dynamics Study of Lattice Thermal Conductivity/Conductance of Au-SAM-Au Junctions
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
ASFC 1.316.C RRMC, Rapid Response Manufacturing Center,
e-mail: lloyd@egr.msu.edu
University of Texas Pan American
, Edinburg, TX 78539
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
ASFC 1.316.C RRMC, Rapid Response Manufacturing Center,
University of Texas Pan American
, Edinburg, TX 78539e-mail: lloyd@egr.msu.edu
J. Heat Transfer. Mar 2010, 132(3): 032401 (10 pages)
Published Online: December 22, 2009
Article history
Received:
November 13, 2008
Revised:
August 14, 2009
Online:
December 22, 2009
Published:
December 22, 2009
Citation
Luo, T., and Lloyd, J. R. (December 22, 2009). "Equilibrium Molecular Dynamics Study of Lattice Thermal Conductivity/Conductance of Au-SAM-Au Junctions." ASME. J. Heat Transfer. March 2010; 132(3): 032401. https://doi.org/10.1115/1.4000047
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