New approach to the first-order phase transition of Lennard-Jones fluids.
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.
Muguruma
Chizuru
C
Faculty of Liberal Arts, Chukyo University, Toyota, Aichi 470-0393, Japan. muguruma@lets.chukyo-u.ac.jp
Okamoto
Yuko
Y
Mikami
Masuhiro
M