2024-03-28T19:58:45Z
https://nagoya.repo.nii.ac.jp/oai
oai:nagoya.repo.nii.ac.jp:00026921
2023-01-16T04:17:35Z
336:695:696
New approach to the first-order phase transition of Lennard-Jones fluids
Muguruma, Chizuru
Okamoto, Yuko
Mikami, Masuhiro
open access
Copyright 2004 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing.The following article appeared in (The Journal of Chemical Physics. v.120, n.16, 2004, p.7557-7563) and may be found at (http://dx.doi.org/10.1063/1.1687682).
The multicanonical Monte Carlo method is applied to a bulk Lennard-Jones fluid system to investigate the liquid–solid phase transition. We take the example of a system of 108 argon particles. The multicanonical weight factor we determined turned out to be reliable for the energy range between −7.0 and −4.0 kJ/mol, which corresponds to the temperature range between 60 and 250 K. The expectation values of the thermodynamic quantities obtained from the multicanonical production run by the reweighting techniques exhibit the characteristics of first-order phase transitions between liquid and solid states around 150 K. The present study reveals that the multicanonical algorithm is particularly suitable for analyzing the transition state of the first-order phase transition in detail.
AIP Publishing
2004-04-22
eng
journal article
VoR
http://hdl.handle.net/2237/00029124
https://nagoya.repo.nii.ac.jp/records/26921
https://doi.org/10.1063/1.1687682
0021-9606
The Journal of Chemical Physics
120
16
7557
7563
https://nagoya.repo.nii.ac.jp/record/26921/files/1_1687682.pdf
application/pdf
218.6 kB
2018-12-21