TY - CONF
T1 - Investigation of thermal resistance and heat conduction at α-quartz-liquid alkane interfaces using nonequilibrium molecular dynamics simulations
AU - Chilukoti, Hari Krishna
AU - Kikugawa, Gota
AU - Shibahara, Masahiko
AU - Ohara, Taku
N1 - Funding Information:
The work reported in this paper was supported by the Grant-in-Aid for Scientific Research and the Global COE Program "World Center of Education and Research for Trans-Disciplinary Flow Dynamics" by the Japan Society for the Promotion of Science (JSPS). A part of this work has been performed as a cooperative research program of Institute of Fluid Science, Tohoku University. Numerical simulations were performed on the SGI Altix UV1000 at the Advanced Fluid Information Research Center, Institute of Fluid Science, Tohoku University.
PY - 2014
Y1 - 2014
N2 - In the present work, thermal resistance at α-quartz-liquid alkane interface is evaluated and its dependence on the chain length of alkane has been investigated using nonequilibrium molecular dynamics (NEMD) simulations for the cases of three crystal planes. An atomistic model was used to model the silica wall and the united atom model was used to describe methane and decane liquids. Inter-and intramolecular interactions for α-quartz, methane and decane are given by Lopes at al., TraPPE and NERD force fields, respectively. Solid α-quartz surfaces were terminated with-OH groups to create hydrophilic surfaces. NEMD simulations were performed under a constant heat flux across the interface to determine the interfacial thermal resistance. It is observed that the interfacial thermal resistance between α-quartz and alkane liquid depends upon the structuring of liquid in the adsorption layer. It was found that the effect of chain length on the thermal resistance between liquid alkane and α-quartz is not significantly different at the same reduced temperature.
AB - In the present work, thermal resistance at α-quartz-liquid alkane interface is evaluated and its dependence on the chain length of alkane has been investigated using nonequilibrium molecular dynamics (NEMD) simulations for the cases of three crystal planes. An atomistic model was used to model the silica wall and the united atom model was used to describe methane and decane liquids. Inter-and intramolecular interactions for α-quartz, methane and decane are given by Lopes at al., TraPPE and NERD force fields, respectively. Solid α-quartz surfaces were terminated with-OH groups to create hydrophilic surfaces. NEMD simulations were performed under a constant heat flux across the interface to determine the interfacial thermal resistance. It is observed that the interfacial thermal resistance between α-quartz and alkane liquid depends upon the structuring of liquid in the adsorption layer. It was found that the effect of chain length on the thermal resistance between liquid alkane and α-quartz is not significantly different at the same reduced temperature.
KW - Conduction
KW - Molecular dynamics simulations
KW - Molecular transport
KW - Photon
KW - Solid-liquid interface
KW - Thermal boundary resistance
KW - phonon and electron transport
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U2 - 10.1615/ihtc15.nmm.009459
DO - 10.1615/ihtc15.nmm.009459
M3 - Paper
AN - SCOPUS:85088770123
T2 - 15th International Heat Transfer Conference, IHTC 2014
Y2 - 10 August 2014 through 15 August 2014
ER -