Croatica Chemica Acta, Vol. 80 No. 2, 2007.
Original scientific paper
Multicanonical Monte Carlo Calculation of the First-order Phase Transition of Lennard-Jones Fluids
Chizuru Muguruma
Yuko Okamoto
Masuhiro Mikami
Abstract
The liquid-solid phase transition was investigated by the multicanonical Monte Carlo method for a bulk Lennard-Jones fluid system that consists of 256 argon particles. The reliability of the multicanonical weight factor we determined was confirmed by the flatness of the histogram obtained by the multicanonical Monte Carlo production run. The first-order phase transition between solid and liquid phase was observed around 130 K from the change in thermodynamic properties as a function of temperature. Besides, the small change between two solid structures was also observed at 60 K from the radial distribution function, from the heat capacity and from conventional canonical Monte Carlo calculation at 60 K. Neither of them is not f. c. c. structure which is known as the most stable.
Keywords
the multicanonical Monte Carlo method; first-order phase transition; liquid-solid phase transition; solid-solid phase transition; a bulk Lennard-Jones fluid system; thermodynamic properties
Hrčak ID:
12852
URI
Publication date:
12.6.2007.
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