Monte Carlo simulation in the isobaric-multithermal ensemble of a bulk Lennard-Jones fluid system: thermodynamic quantities for pressure from P{ *}=2.42 to 7.25.
A Monte Carlo (MC) simulation in the isobaric-multithermal (MuTh) ensemble has been carried out for a bulk Lennard-Jones fluid system that consists of 108 particles. The MuTh weight factor which we determined turned out to be reliable for the temperature and pressure range from (T{ *},P{ *})=(T_{0}{ *},P_{0}{ *})=(2.09,7.25) to (T{ *},P{ *})=(0.417,1.45) along P{ *}/T{ *}=P_{0}{ *}/T_{0}{ *} . Thermodynamic quantities calculated from the MuTh MC production run by the reweighting techniques showed the discontinuous change, which is the feature of the first-order phase transition. The radial distribution functions suggest that the transition takes place between liquid and solid states. Two distinct local maxima were observed in the obtained contour representations of the probability distribution at T{ *}=1.04 and P{ *}=3.63 , which is the phase transition point along P{ *}/T{ *}=P_{0}{ *}/T_{0}{ *} .
Muguruma
Chizuru
C
School of Computational Science, Florida State University, Tallahassee, Florida 32306-4120, USA.
Okamoto
Yuko
Y