TY - JOUR

T1 - Size effects on the kinetics of heat transfer from a nanoscale diamond particle to a diamond surface

AU - Mazyar, Oleg A.

AU - Addepalli, Srirangam V.

AU - Hase, William L.

PY - 2008/6/12

Y1 - 2008/6/12

N2 - Nonequilibrium molecular dynamics simulations were performed to study the kinetics of heat transfer across the interface of a hot diamond {111} nanoparticle and a diamond {111} surface whose bulk temperature was maintained at 300 K. The heat transfer depends on the nanoparticle's interfacial energy and not its total energy. Thus, there is a linear relationship between the heat transfer rate constant, k, and the inverse of the hot nanoparticle's thickness. However, k does not depend on the nanoparticle's interfacial energy density, which decreases during its cooling, and the heat transfer occurs exponentially. For nanoparticles of fixed thickness, increasing the nanoparticle-surface interfacial contact area increases the rate for heat transfer but does not change the rate constant. The atomic-level dynamics found here, for the dependence of the heat transfer rate constant on the nanoparticle's interfacial area, thickness, and energy content, agree with Fourier's macroscopic law of heat conduction. However, for the atomic-level dynamics the dependence of the heat transfer kinetics, on the separation between the interfaces of the nanoparticle and surface, is more complex than that predicted by Fourier's law. The interfacial heat transfer dynamics found here are compared with previous studies of intramolecular vibrational energy redistribution in molecules and the prediction of Fermi's golden rule. The possible generality of the agreement found here between nanoscale heat transfer, for organic interfaces, and the prediction of Fourier's macroscopic law is discussed.

AB - Nonequilibrium molecular dynamics simulations were performed to study the kinetics of heat transfer across the interface of a hot diamond {111} nanoparticle and a diamond {111} surface whose bulk temperature was maintained at 300 K. The heat transfer depends on the nanoparticle's interfacial energy and not its total energy. Thus, there is a linear relationship between the heat transfer rate constant, k, and the inverse of the hot nanoparticle's thickness. However, k does not depend on the nanoparticle's interfacial energy density, which decreases during its cooling, and the heat transfer occurs exponentially. For nanoparticles of fixed thickness, increasing the nanoparticle-surface interfacial contact area increases the rate for heat transfer but does not change the rate constant. The atomic-level dynamics found here, for the dependence of the heat transfer rate constant on the nanoparticle's interfacial area, thickness, and energy content, agree with Fourier's macroscopic law of heat conduction. However, for the atomic-level dynamics the dependence of the heat transfer kinetics, on the separation between the interfaces of the nanoparticle and surface, is more complex than that predicted by Fourier's law. The interfacial heat transfer dynamics found here are compared with previous studies of intramolecular vibrational energy redistribution in molecules and the prediction of Fermi's golden rule. The possible generality of the agreement found here between nanoscale heat transfer, for organic interfaces, and the prediction of Fourier's macroscopic law is discussed.

UR - http://www.scopus.com/inward/record.url?scp=53549087794&partnerID=8YFLogxK

U2 - 10.1021/jp077211b

DO - 10.1021/jp077211b

M3 - Article

AN - SCOPUS:53549087794

VL - 112

SP - 8564

EP - 8569

JO - Journal of Physical Chemistry C

JF - Journal of Physical Chemistry C

SN - 1932-7447

IS - 23

ER -