Molecular dynamics study of interfacial thermal resistance of mercapto-alkanol self-assembled monolayer and water

Touru Kawaguchi; Gota Kikugawa; Ikuya Kinefuchi; Taku Ohara; Shinichi Yatuzuka; Yoichiro Matsumoto

doi:10.1115/MNHMT2009-18424

Molecular dynamics study of interfacial thermal resistance of mercapto-alkanol self-assembled monolayer and water

Touru Kawaguchi, Gota Kikugawa, Ikuya Kinefuchi, Taku Ohara, Shinichi Yatuzuka, Yoichiro Matsumoto

IFS - Nanoscale Flow Research Division

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

Abstract

The interfacial thermal resistance of 11-mercaptoundecanol (-S(CH ₂)₁₁OH) self-assembled monolayer (SAM) adsorbed on Au(lll) substrate and water was investigated using nonequilibrium molecular dynamics simulations. The interfacial thermal resistance was found to be a half of that in the system which consists of 1-dodecanthiol (-S(CH₂) ₁₁CH₃) SAM adsorbed on Au( 111) and toluene [Kikugawa G. et al., J. Chem. Phys. (2009)]. The effective thermal energy transfer originates from hydrogen-bond structure between the SAM and water molecules in spite of weak structurization of water molecules near the SAM surface.

Original language	English
Title of host publication	Proceedings of the ASME Micro/Nanoscale Heat and Mass Transfer International Conference 2009, MNHMT2009
Pages	217-221
Number of pages	5
DOIs	https://doi.org/10.1115/MNHMT2009-18424
Publication status	Published - 2010
Event	ASME 2009 Micro/Nanoscale Heat and Mass Transfer International Conference 2009, MNHMT2009 - Shanghai, China Duration: 2009 Dec 18 → 2009 Dec 21

Publication series

Name	Proceedings of the ASME Micro/Nanoscale Heat and Mass Transfer International Conference 2009, MNHMT2009
Volume	2

Conference

Conference	ASME 2009 Micro/Nanoscale Heat and Mass Transfer International Conference 2009, MNHMT2009
Country/Territory	China
City	Shanghai
Period	09/12/18 → 09/12/21

Keywords

Hydrophilic interaction
Interfacial thermal resistance
Nonequilibrium molecular dynamics simulation
Self-assembled monolayer

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10.1115/MNHMT2009-18424

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Kawaguchi, T., Kikugawa, G., Kinefuchi, I., Ohara, T., Yatuzuka, S., & Matsumoto, Y. (2010). Molecular dynamics study of interfacial thermal resistance of mercapto-alkanol self-assembled monolayer and water. In Proceedings of the ASME Micro/Nanoscale Heat and Mass Transfer International Conference 2009, MNHMT2009 (pp. 217-221). (Proceedings of the ASME Micro/Nanoscale Heat and Mass Transfer International Conference 2009, MNHMT2009; Vol. 2). https://doi.org/10.1115/MNHMT2009-18424

Kawaguchi, Touru ; Kikugawa, Gota ; Kinefuchi, Ikuya et al. / Molecular dynamics study of interfacial thermal resistance of mercapto-alkanol self-assembled monolayer and water. Proceedings of the ASME Micro/Nanoscale Heat and Mass Transfer International Conference 2009, MNHMT2009. 2010. pp. 217-221 (Proceedings of the ASME Micro/Nanoscale Heat and Mass Transfer International Conference 2009, MNHMT2009).

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title = "Molecular dynamics study of interfacial thermal resistance of mercapto-alkanol self-assembled monolayer and water",

abstract = "The interfacial thermal resistance of 11-mercaptoundecanol (-S(CH 2)11OH) self-assembled monolayer (SAM) adsorbed on Au(lll) substrate and water was investigated using nonequilibrium molecular dynamics simulations. The interfacial thermal resistance was found to be a half of that in the system which consists of 1-dodecanthiol (-S(CH2) 11CH3) SAM adsorbed on Au( 111) and toluene [Kikugawa G. et al., J. Chem. Phys. (2009)]. The effective thermal energy transfer originates from hydrogen-bond structure between the SAM and water molecules in spite of weak structurization of water molecules near the SAM surface.",

keywords = "Hydrophilic interaction, Interfacial thermal resistance, Nonequilibrium molecular dynamics simulation, Self-assembled monolayer",

author = "Touru Kawaguchi and Gota Kikugawa and Ikuya Kinefuchi and Taku Ohara and Shinichi Yatuzuka and Yoichiro Matsumoto",

year = "2010",

doi = "10.1115/MNHMT2009-18424",

language = "English",

isbn = "9780791843895",

series = "Proceedings of the ASME Micro/Nanoscale Heat and Mass Transfer International Conference 2009, MNHMT2009",

pages = "217--221",

booktitle = "Proceedings of the ASME Micro/Nanoscale Heat and Mass Transfer International Conference 2009, MNHMT2009",

note = "ASME 2009 Micro/Nanoscale Heat and Mass Transfer International Conference 2009, MNHMT2009 ; Conference date: 18-12-2009 Through 21-12-2009",

}

Kawaguchi, T, Kikugawa, G, Kinefuchi, I, Ohara, T, Yatuzuka, S & Matsumoto, Y 2010, Molecular dynamics study of interfacial thermal resistance of mercapto-alkanol self-assembled monolayer and water. in Proceedings of the ASME Micro/Nanoscale Heat and Mass Transfer International Conference 2009, MNHMT2009. Proceedings of the ASME Micro/Nanoscale Heat and Mass Transfer International Conference 2009, MNHMT2009, vol. 2, pp. 217-221, ASME 2009 Micro/Nanoscale Heat and Mass Transfer International Conference 2009, MNHMT2009, Shanghai, China, 09/12/18. https://doi.org/10.1115/MNHMT2009-18424

Molecular dynamics study of interfacial thermal resistance of mercapto-alkanol self-assembled monolayer and water. / Kawaguchi, Touru; Kikugawa, Gota; Kinefuchi, Ikuya et al.
Proceedings of the ASME Micro/Nanoscale Heat and Mass Transfer International Conference 2009, MNHMT2009. 2010. p. 217-221 (Proceedings of the ASME Micro/Nanoscale Heat and Mass Transfer International Conference 2009, MNHMT2009; Vol. 2).

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

TY - GEN

T1 - Molecular dynamics study of interfacial thermal resistance of mercapto-alkanol self-assembled monolayer and water

AU - Kawaguchi, Touru

AU - Kikugawa, Gota

AU - Kinefuchi, Ikuya

AU - Ohara, Taku

AU - Yatuzuka, Shinichi

AU - Matsumoto, Yoichiro

PY - 2010

Y1 - 2010

N2 - The interfacial thermal resistance of 11-mercaptoundecanol (-S(CH 2)11OH) self-assembled monolayer (SAM) adsorbed on Au(lll) substrate and water was investigated using nonequilibrium molecular dynamics simulations. The interfacial thermal resistance was found to be a half of that in the system which consists of 1-dodecanthiol (-S(CH2) 11CH3) SAM adsorbed on Au( 111) and toluene [Kikugawa G. et al., J. Chem. Phys. (2009)]. The effective thermal energy transfer originates from hydrogen-bond structure between the SAM and water molecules in spite of weak structurization of water molecules near the SAM surface.

AB - The interfacial thermal resistance of 11-mercaptoundecanol (-S(CH 2)11OH) self-assembled monolayer (SAM) adsorbed on Au(lll) substrate and water was investigated using nonequilibrium molecular dynamics simulations. The interfacial thermal resistance was found to be a half of that in the system which consists of 1-dodecanthiol (-S(CH2) 11CH3) SAM adsorbed on Au( 111) and toluene [Kikugawa G. et al., J. Chem. Phys. (2009)]. The effective thermal energy transfer originates from hydrogen-bond structure between the SAM and water molecules in spite of weak structurization of water molecules near the SAM surface.

KW - Hydrophilic interaction

KW - Interfacial thermal resistance

KW - Nonequilibrium molecular dynamics simulation

KW - Self-assembled monolayer

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T3 - Proceedings of the ASME Micro/Nanoscale Heat and Mass Transfer International Conference 2009, MNHMT2009

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BT - Proceedings of the ASME Micro/Nanoscale Heat and Mass Transfer International Conference 2009, MNHMT2009

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Y2 - 18 December 2009 through 21 December 2009

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Kawaguchi T, Kikugawa G, Kinefuchi I, Ohara T, Yatuzuka S, Matsumoto Y. Molecular dynamics study of interfacial thermal resistance of mercapto-alkanol self-assembled monolayer and water. In Proceedings of the ASME Micro/Nanoscale Heat and Mass Transfer International Conference 2009, MNHMT2009. 2010. p. 217-221. (Proceedings of the ASME Micro/Nanoscale Heat and Mass Transfer International Conference 2009, MNHMT2009). doi: 10.1115/MNHMT2009-18424

Molecular dynamics study of interfacial thermal resistance of mercapto-alkanol self-assembled monolayer and water

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