We performed molecular dynamics (MD) simulations of the interface which is comprised of self-assembled monolayer (SAM) and water solvent to investigate heat transfer characteristics. In particular, local thermal boundary conductance (TBC), which is an inverse of so-called Kapitza resistance, at the SAM–solvent interface was evaluated by using the nonequilibrium MD (NEMD) technique in which the one-dimensional thermal energy flux was imposed across the interface. By using two kinds of SAM terminal with hydrophobic and hydrophilic properties, the local TBCs of these interfaces with water solvent were evaluated, and the result showed a critical difference due to an affinity between SAM and solvent. In order to elucidate the molecular-scale mechanism that makes this difference, microscopic components contributing to thermal energy flux across the interface of hydrophilic SAM and water were evaluated in detail, i.e., the total thermal energy flux is decomposed into the heat transfer modes such as the contribution of molecular transport and that of energy exchange by molecular interactions. These heat transfer modes were also compared with those in the bulk water.
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Research-Article
A Molecular Dynamics Study on Heat Transfer Characteristics Over the Interface of Self-Assembled Monolayer and Water Solvent
Gota Kikugawa,
Gota Kikugawa
1
Institute of Fluid Science,
Aoba-ku, Sendai 980-8577,
e-mail: kikugawa@microheat.ifs.tohoku.ac.jp
Tohoku University
,2-1-1 Katahira
,Aoba-ku, Sendai 980-8577,
Japan
e-mail: kikugawa@microheat.ifs.tohoku.ac.jp
1Corresponding author.
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Taku Ohara,
Taku Ohara
Institute of Fluid Science,
2-1-1 Katahira,
Tohoku University
,2-1-1 Katahira,
Aoba-ku, Sendai 980-8577
, Japan
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Tohru Kawaguchi,
500-1 Minamiyama, Komenoki-cho,
Tohru Kawaguchi
DENSO CORPORATION
,500-1 Minamiyama, Komenoki-cho,
Nisshin, Aichi 470-0111
, Japan
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Ikuya Kinefuchi,
Ikuya Kinefuchi
Department of Mechanical Engineering,
7-3-1 Hongo,
The University of Tokyo
,7-3-1 Hongo,
Bunkyo-ku, Tokyo 113-8656
, Japan
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Yoichiro Matsumoto
Yoichiro Matsumoto
Department of Mechanical Engineering,
7-3-1 Hongo,
The University of Tokyo
,7-3-1 Hongo,
Bunkyo-ku, Tokyo 113-8656
, Japan
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Gota Kikugawa
Institute of Fluid Science,
Aoba-ku, Sendai 980-8577,
e-mail: kikugawa@microheat.ifs.tohoku.ac.jp
Tohoku University
,2-1-1 Katahira
,Aoba-ku, Sendai 980-8577,
Japan
e-mail: kikugawa@microheat.ifs.tohoku.ac.jp
Taku Ohara
Institute of Fluid Science,
2-1-1 Katahira,
Tohoku University
,2-1-1 Katahira,
Aoba-ku, Sendai 980-8577
, Japan
Tohru Kawaguchi
DENSO CORPORATION
,500-1 Minamiyama, Komenoki-cho,
Nisshin, Aichi 470-0111
, Japan
Ikuya Kinefuchi
Department of Mechanical Engineering,
7-3-1 Hongo,
The University of Tokyo
,7-3-1 Hongo,
Bunkyo-ku, Tokyo 113-8656
, Japan
Yoichiro Matsumoto
Department of Mechanical Engineering,
7-3-1 Hongo,
The University of Tokyo
,7-3-1 Hongo,
Bunkyo-ku, Tokyo 113-8656
, Japan
1Corresponding author.
Contributed by the Heat Transfer Division of ASME for publication in the JOURNAL OF HEAT TRANSFER. Manuscript received July 25, 2013; final manuscript received June 18, 2014; published online July 15, 2014. Assoc. Editor: Patrick E. Phelan.
J. Heat Transfer. Oct 2014, 136(10): 102401 (5 pages)
Published Online: July 15, 2014
Article history
Received:
July 25, 2013
Revision Received:
June 18, 2014
Citation
Kikugawa, G., Ohara, T., Kawaguchi, T., Kinefuchi, I., and Matsumoto, Y. (July 15, 2014). "A Molecular Dynamics Study on Heat Transfer Characteristics Over the Interface of Self-Assembled Monolayer and Water Solvent." ASME. J. Heat Transfer. October 2014; 136(10): 102401. https://doi.org/10.1115/1.4027910
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