Investigation of thermal resistance and heat conduction at α-quartz-liquid alkane interfaces using nonequilibrium molecular dynamics simulations

Hari Krishna Chilukoti, Gota Kikugawa, Masahiko Shibahara, Taku Ohara

Research output: Contribution to conferencePaper

Abstract

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.

Original languageEnglish
Publication statusPublished - 2014 Jan 1
Event15th International Heat Transfer Conference, IHTC 2014 - Kyoto, Japan
Duration: 2014 Aug 102014 Aug 15

Other

Other15th International Heat Transfer Conference, IHTC 2014
CountryJapan
CityKyoto
Period14/8/1014/8/15

Keywords

  • Conduction
  • Molecular dynamics simulations
  • Molecular transport
  • Photon
  • Solid-liquid interface
  • Thermal boundary resistance
  • phonon and electron transport

ASJC Scopus subject areas

  • Mechanical Engineering
  • Condensed Matter Physics

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    Chilukoti, H. K., Kikugawa, G., Shibahara, M., & Ohara, T. (2014). Investigation of thermal resistance and heat conduction at α-quartz-liquid alkane interfaces using nonequilibrium molecular dynamics simulations. Paper presented at 15th International Heat Transfer Conference, IHTC 2014, Kyoto, Japan.