Heat conduction in liquids involving many-body potentials (contribution of inter- And intramolecular energy transfer)

Daichi Torii, Takeo Nakano, Taku Ohara

Research output: Contribution to journalArticlepeer-review

Abstract

The molecular dynamics expression of heat conduction flux, which was originally derived by Irving and Kirkwood (1950) for pair-wise potentials, is generalized to systems with many-body potentials defined. The formula, newly derived in the present report, consists of kinetic part and potential part, and the latter term is expressed as a summation of thermal energy transfer in each group of interaction sites for which a many-body potential is defined. Next, the mechanism of the thermal energy transfer involving many-body potentials is clarified by extending the concept of intermolecular energy transfer previously proposed by one of the authors, and the accumulation of the thermal energy transfer over all the potentials and interaction sites in the system is proved to make up the potential part of the expression. A molecular dynamics simulation is conducted for liquid n-octane to examine the applicability of the expression newly obtained, and the contributions of the inter- and intramolecular potentials to heat conduction are elucidated.

Original languageEnglish
Pages (from-to)2122-2129
Number of pages8
JournalNihon Kikai Gakkai Ronbunshu, B Hen/Transactions of the Japan Society of Mechanical Engineers, Part B
Volume73
Issue number10
DOIs
Publication statusPublished - 2007 Oct

Keywords

  • Alkane
  • Heat conduction
  • Heat transfer
  • Intramolecular degrees of freedom
  • Many-body potential
  • Molecular dynamics

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Mechanical Engineering

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