Phase diagram of Lennard-Jones fluid confined in slit pores

Toshihiro Kaneko, Toshiki Mima, Kenji Yasuoka

研究成果: Article査読

22 被引用数 (Scopus)

抄録

We performed molecular dynamics simulations of Lennard-Jones particles confined in a parallel slit pore. When a slit width h was 2 σ - 6 σ, the frozen LJ particles had an hcp structure and two different axes of an fcc structure depending on the slit width. We estimated the freezing/melting point when the LJ fluid was cooled/heated, and observed an abnormality in the freezing/melting point corresponding to the difference in the crystal structure for the first time, which agreed with the results of the Clausius-Clapeyron equation. We found new crystal structures and proposed the complex h - T phase diagram.

本文言語English
ページ(範囲)165-171
ページ数7
ジャーナルChemical Physics Letters
490
4-6
DOI
出版ステータスPublished - 2010 4 26

ASJC Scopus subject areas

  • 物理学および天文学(全般)
  • 物理化学および理論化学

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