Monte Carlo Study of First-Order Phase Transitions of a Bulk Lennard-Jones Fluid System in the Isobaric-Multithermal Ensemble
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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 to investigate the validity of the algorithm. After we obtain the best estimate of the MUTH (isobaric–multithermal) weight factor, the probability distributions, the expectation values of some physical quantities, and the radial distribution functions are calculated for the temperature range between <I>T</I><SUP>*</SUP>=0.417 and 1.00 under the pressure of <I>P</I><SUP>*</SUP>=2.42×10<SUP>−3</SUP> from the MUTH MC production run by adopting reweighting techniques. The thermodynamic quantities exhibit the characteristics of first-order phase transitions at <I>T</I><SUP>*</SUP>=0.726, which correspond to the transition from face-centered-cubic (f.c.c.) solid to liquid by judging from the radial distribution functions and the snapshots. The obtained contour representation of the probability distribution at <I>T</I><SUP>*</SUP>=0.726 and <I>P</I><SUP>*</SUP>=2.42×10<SUP>−3</SUP> shows two distinct configurational spaces. The changes in thermodynamic quantities at the phase-transition temperature of Lennard–Jones argon (at 87 K under 1 atm) were also compared with those of real argon.
- 公益社団法人 日本化学会の論文
公益社団法人 日本化学会 | 論文
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