Molecular dynamics simulation of time-irreversibility of stationary heat flux

Toshiki Mima, Kenji Yasuoka, Shuichi Nosé

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

Molecular dynamics simulations are carried out to monitor heat flux directly, in both forward process and time-reversed process. Two weighted Nos-Hoover thermostats, whose temperatures are different independently, are attached to a Stillinger-Weber fcc crystal confined by reflective walls. With increasing temperature difference, phase-space collapse rate in the forward process decreased and the irreversibility of heat flux appeared earlier in time-reversed process. The irreversibility appeared earlier, with decreasing numbers of significant digits. Nevertheless, the values of phase-space collapse rate were almost same.

Original languageEnglish
Pages (from-to)109-113
Number of pages5
JournalMolecular Simulation
Volume33
Issue number1-2
DOIs
Publication statusPublished - 2007 Jan 1

Keywords

  • Chaos
  • Heat conduction
  • Molecular dynamics simulation
  • Nonequilibrium state
  • Nos-Hoover thermostat
  • Time reversibility

ASJC Scopus subject areas

  • Chemistry(all)
  • Information Systems
  • Modelling and Simulation
  • Chemical Engineering(all)
  • Materials Science(all)
  • Condensed Matter Physics

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