Effect of carbon chain length on the dynamics of heat transfer at a gold/hydrocarbon interface: Comparison of simulation with experiment

Paranjothy Manikandan, Jeffrey A. Carter, Dana D. Dlott, William L. Hase

Research output: Contribution to journalArticle


In a previous article (Phys. Chem. Chem. Phys.2010, 12, 4435), nonequilibrium molecular dynamics (MD) simulations of heat transfer from a hot Au{111} substrate to an alkylthiolate self-assembled monolayer (H-SAM) were presented. The simulations were performed for an H-SAM chain length of eight carbon atoms, and a qualitative agreement with the experiments of Wang et al. (Science2007, 317, 787) was found. Here, simulation results are presented for heat transfer to H-SAM surfaces with carbon chain lengths of 10-20 carbon atoms. Relaxation times for heat transfer are extracted, compared with experiment, and a qualitative agreement is obtained. The same relaxation time is found from either the temperature of the H-SAM or the orientational disorder of the H-SAM versus time. For a simulation model with the Au substrate thermally equilibrated, the relaxation times determined from the simulations are approximately a factor of 4 larger than the experimental values.

Original languageEnglish (US)
Pages (from-to)9622-9628
Number of pages7
JournalJournal of Physical Chemistry C
Issue number19
StatePublished - May 19 2011


ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

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