Simulations of Heat Transfer at Heterogeneous Interfaces

  1. 1. Model Non-Equilibrium Molecular Dynamics Simulations of Heat Transfer from a Hot Gold Surface to an Alkylthiolate Self-Assembled Monolayer.
  2. Model non-equilibrium molecular dynamics (MD) simulations were performed1 for heat transfer from a hot Au {111} substrate to an alkylthiolate self-assembled monolayer (H-SAM) to assist in obtaining an atomic-level understanding of experiments.

fig1
The atomic-level structure of the H-SAM/Au(s) model used for the heat transfer simulations.

  1. This study was extended by studying heat transfer from a hot gold surface to H-SAM surfaces with carbon chain lengths of 10-20 carbon atoms.2

fig1
Time-dependent temperatures of the six Au layers that are not coupled to the thermostat (circles), S layer (triangles), and CH2/CH3 layers (lines) of the Au(s)/H-SAM system with a carbon chain length of n+1=20 and the TG model for the Au substrate. Left and right panels show the short and long time dynamics, respectively.

References

  1. 1. "Model Non-Equilibrium Molecular Dynamics Simulations of Heat Transfer from a Hot Gold Surface to an Alkylthiolate Self-Assembled Monolayer." Physical Chemistry Chemical Physics 12, 4435-4445 (2010)
    Y. Zhang, G. L. Barnes, T.-Y. Yan and W. L. Hase
  2. 2. "Effect of Carbon Chain Length on the Dynamics of Heat Transfer at a Gold/Hydrocarbon Interface: Comparison of Simulation with Experiment." Journal of Physical Chemistry C 115, 9622-9628 (2011)
    P. Manikandan, J. A. Carter, D. D. Dlott and W. L. Hase