Phase diagram of Lennard-Jones fluid confined in slit pores

Toshihiro Kaneko, Toshiki Mima, Kenji Yasuoka

Research output: Contribution to journalArticle

18 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)165-171
Number of pages7
JournalChemical Physics Letters
Volume490
Issue number4-6
DOIs
Publication statusPublished - 2010 Apr 26

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Freezing
Phase diagrams
slits
Melting point
Crystal structure
phase diagrams
porosity
freezing
melting points
Fluids
fluids
Molecular dynamics
crystal structure
abnormalities
Computer simulation
molecular dynamics
simulation

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Physics and Astronomy(all)

Cite this

Phase diagram of Lennard-Jones fluid confined in slit pores. / Kaneko, Toshihiro; Mima, Toshiki; Yasuoka, Kenji.

In: Chemical Physics Letters, Vol. 490, No. 4-6, 26.04.2010, p. 165-171.

Research output: Contribution to journalArticle

Kaneko, Toshihiro ; Mima, Toshiki ; Yasuoka, Kenji. / Phase diagram of Lennard-Jones fluid confined in slit pores. In: Chemical Physics Letters. 2010 ; Vol. 490, No. 4-6. pp. 165-171.
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