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

Fingerprint

Irreversibility
Heat Flux
Molecular Dynamics Simulation
Molecular dynamics
Heat flux
heat flux
molecular dynamics
Thermostats
thermostats
digits
Computer simulation
Phase Space
temperature gradients
simulation
Thermostat
Temperature
Crystals
Digit
crystals
Monitor

Keywords

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

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Molecular dynamics simulation of time-irreversibility of stationary heat flux. / Mima, Toshiki; Yasuoka, Kenji; Nosé, Shuichi.

In: Molecular Simulation, Vol. 33, No. 1-2, 01.2007, p. 109-113.

Research output: Contribution to journalArticle

Mima, Toshiki ; Yasuoka, Kenji ; Nosé, Shuichi. / Molecular dynamics simulation of time-irreversibility of stationary heat flux. In: Molecular Simulation. 2007 ; Vol. 33, No. 1-2. pp. 109-113.
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