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 |
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry
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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