A molecular dynamics study on thermal boundary resistance over the interfaces of self assembled monolayer and solvent

Gota Kikugawa, Taku Ohara, Toru Kawaguchi, Eiichi Torigoe, Yasumasa Hagiwara, Yoichiro Matsumoto

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

In this paper, we perform molecular dynamics (MD) simulations of the interfaces composed of the self assembled monolayer (SAM) and organic solvent in order to investigate the interfacial heat transfer characteristics of SAMs from the microscopic viewpoint. Archetypal SAMs, i.e., alkanethiol molecules chemically adsorbed on Au (111) substrate, and toluene solvent are adopted for the computational system. Two alkanethiols with different chain lengths, that is, I propanethiol (C3H7SH) and 1 dodecanethiol (C 12H25SH), are used for SAM interface systems. In addition to the SAM interfaces, bare solid substrate without SAM are examined for comparison of the heat transfer characteristics. Nonequilibrium MD (NEMD) simulations in which a temperature gradient is imposed across the interface are performed and the interfacial thermal resistance in each system is discussed. As a result, it is shown that the SAM solvent interfaces have the smaller thermal resistance as compared with that at the bare Au interface. In order to investigate the mechanisms of the small resistance at SAM solvent interface, a vibrational character of molecules in the interface region and an adsorbed structure of solvent molecules are discussed.

Original languageEnglish
Pages (from-to)146-154
Number of pages9
JournalNihon Kikai Gakkai Ronbunshu, B Hen/Transactions of the Japan Society of Mechanical Engineers, Part B
Volume75
Issue number1
DOIs
Publication statusPublished - 2009 Jan

Keywords

  • Molecular dynamics
  • Self assembled monolayer
  • Solid liquid interface
  • Thermal boundary resistance
  • lnterfacial thermal transfer

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Mechanical Engineering

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