Liquid-solid phase transitions of Lennard-Jones particles confined to slit pores: Towards the construction of temperature-pressure-slit width phase diagram

Toshihiro Kaneko, Kenji Yasuoka, Xiao Cheng Zeng

研究成果: Article査読

9 被引用数 (Scopus)

抄録

Molecular dynamics simulations are performed to investigate the phase behaviour of the Lennard-Jones (LJ) particles confined to slit pores with width h. For 2≤h≤4 (in reduced unit based on the LJ parameter σ), the liquid-solid phase equilibria are estimated over the thermodynamic parameter space of temperature (T)-lateral pressure (P xx)-slit width (h), on the basis of the Clausius-Clapeyron equation for the quasi-2D system. This is the first step towards the construction of the full T - P xx - h phase diagram. For 6≤h≤10, we obtain the freezing/melting points and the crystal structure as a function of h. Even for h∼10, the abnormality in the freezing/melting points found previously (for h<6) still appears. The new analysis confirms our previous simulation results for a few specific h values.

本文言語English
ページ(範囲)373-377
ページ数5
ジャーナルMolecular Simulation
38
5
DOI
出版ステータスPublished - 2012 4月 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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