Phase diagram of Lennard-Jones fluid confined in slit pores

Toshihiro Kaneko, Toshiki Mima, Kenji Yasuoka

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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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ASJC Scopus subject areas

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

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