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

Research output: Chapter in Book/Report/Conference proceedingConference contribution

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 languageEnglish
Title of host publicationProceedings of the ASME Micro/Nanoscale Heat and Mass Transfer International Conference 2009, MNHMT2009
Pages217-221
Number of pages5
DOIs
Publication statusPublished - 2010 Jul 12
EventASME 2009 Micro/Nanoscale Heat and Mass Transfer International Conference 2009, MNHMT2009 - Shanghai, China
Duration: 2009 Dec 182009 Dec 21

Publication series

NameProceedings of the ASME Micro/Nanoscale Heat and Mass Transfer International Conference 2009, MNHMT2009
Volume2

Other

OtherASME 2009 Micro/Nanoscale Heat and Mass Transfer International Conference 2009, MNHMT2009
CountryChina
CityShanghai
Period09/12/1809/12/21

Keywords

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

ASJC Scopus subject areas

  • Fluid Flow and Transfer Processes

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  • Cite this

    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