TY - JOUR
T1 - Effect of carbon chain length on the dynamics of heat transfer at a gold/hydrocarbon interface
T2 - Comparison of simulation with experiment
AU - Manikandan, Paranjothy
AU - Carter, Jeffrey A.
AU - Dlott, Dana D.
AU - Hase, William L.
PY - 2011/5/19
Y1 - 2011/5/19
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=79956134258&partnerID=8YFLogxK
U2 - 10.1021/jp200672e
DO - 10.1021/jp200672e
M3 - Article
AN - SCOPUS:79956134258
SN - 1932-7447
VL - 115
SP - 9622
EP - 9628
JO - Journal of Physical Chemistry C
JF - Journal of Physical Chemistry C
IS - 19
ER -