Contribution of inter- and intramolecular energy transfers to heat conduction in liquids

Daichi Torii, Takeo Nakano, Taku Ohara

Research output: Contribution to journalArticlepeer-review

55 Citations (Scopus)

Abstract

The molecular dynamics expression of heat flux, originally derived by Irving and Kirkwood [J. Chem. Phys. 18, 817 (1950)] for pairwise potentials, is generalized in this paper for systems with many-body potentials. The original formula consists of a kinetic part and a potential part, and the latter term is found in the present study to be expressible as a summation of contributions from all the many-body potentials defined in the system. The energy transfer among a set of sites for which a many-body potential is defined is discussed and evaluated by the rate of increase in the kinetic energy of each site due to the potential, and its accumulation over all the potentials in the system is shown to make up the potential part of the generalized expression. A molecular dynamics simulation for liquid n -octane was performed to demonstrate the applicability of the new expression obtained in this study to measure the heat flux and to elucidate the contributions of inter- and intramolecular potentials to heat conduction.

Original languageEnglish
Article number044504
JournalJournal of Chemical Physics
Volume128
Issue number4
DOIs
Publication statusPublished - 2008 Feb 7

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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