Molecular dynamics simulation of time-irreversibility of stationary heat flux

Toshiki Mima, Kenji Yasuoka, Shuichi Nosé

研究成果: Article査読

1 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)109-113
ページ数5
ジャーナルMolecular Simulation
33
1-2
DOI
出版ステータスPublished - 2007 1

ASJC Scopus subject areas

  • 化学 (全般)
  • 情報システム
  • モデリングとシミュレーション
  • 化学工学(全般)
  • 材料科学(全般)
  • 凝縮系物理学

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