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

Research output: Contribution to journalArticle

7 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)373-377
Number of pages5
JournalMolecular Simulation
Volume38
Issue number5
DOIs
Publication statusPublished - 2012 Apr 1

Keywords

  • Lennard-Jones particle
  • confined system
  • liquid-solid transition
  • phase diagram

ASJC Scopus subject areas

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

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