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

Research output: Contribution to journal › Article › peer-review

22 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

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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title = "Phase diagram of Lennard-Jones fluid confined in slit pores",

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.",

author = "Toshihiro Kaneko and Toshiki Mima and Kenji Yasuoka",

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T1 - Phase diagram of Lennard-Jones fluid confined in slit pores

AU - Kaneko, Toshihiro

AU - Mima, Toshiki

AU - Yasuoka, Kenji

N1 - Funding Information: This work was supported in part by Grant in Aid for the Global Center of Excellence Program for ‘Center for Education and Research of Symbiotic, Safe and Secure System Design’ from the Ministry of Education, Culture, Sport, and Technology in Japan.

PY - 2010/4/26

Y1 - 2010/4/26

N2 - 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.

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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JO - Chemical Physics Letters

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Phase diagram of Lennard-Jones fluid confined in slit pores

Abstract

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