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 | |
| Publication status | Published - 2010 Apr 26 |
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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 journal › Article
}
TY - JOUR
T1 - Phase diagram of Lennard-Jones fluid confined in slit pores
AU - Kaneko, Toshihiro
AU - Mima, Toshiki
AU - Yasuoka, Kenji
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.
UR - http://www.scopus.com/inward/record.url?scp=77950791108&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=77950791108&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2010.03.048
DO - 10.1016/j.cplett.2010.03.048
M3 - Article
VL - 490
SP - 165
EP - 171
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 4-6
ER -