Phase diagram of Lennard-Jones fluid confined in slit pores

Toshihiro Kaneko; Toshiki Mima; Kenji Yasuoka

doi:10.1016/j.cplett.2010.03.048

Phase diagram of Lennard-Jones fluid confined in slit pores

Toshihiro Kaneko, Toshiki Mima, Kenji Yasuoka

Department of Mechanical Engineering

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19 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 language	English
Pages (from-to)	165-171
Number of pages	7
Journal	Chemical Physics Letters
Volume	490
Issue number	4-6
DOIs	https://doi.org/10.1016/j.cplett.2010.03.048
Publication status	Published - 2010 Apr 26

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ASJC Scopus subject areas

Physical and Theoretical Chemistry
Physics and Astronomy(all)

Cite this

Kaneko, T., Mima, T., & Yasuoka, K. (2010). Phase diagram of Lennard-Jones fluid confined in slit pores. Chemical Physics Letters, 490(4-6), 165-171. https://doi.org/10.1016/j.cplett.2010.03.048

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AB - 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.

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Access to Document

10.1016/j.cplett.2010.03.048