Multibaric–multithermal ensemble simulations for fluid systems

Hisashi Okumura and Yuko Okamoto

Physica A: Statistical Mechanics and its Applications, 2005, vol. 350, issue 1, 150-158

Abstract: We present new generalized-ensemble molecular dynamics and Monte Carlo simulation methods, which we refer to as the multibaric–multithermal algorithms. The multibaric–multithermal simulations perform random walks widely both in the potential-energy space and in the volume space. From only one simulation run, therefore, one can calculate isobaric–isothermal-ensemble averages in wide ranges of temperature and pressure. We test the effectiveness of this algorithm by applying it to a Lennard–Jones 12-6 potential system.

Keywords: Multibaric–multithermal ensemble; Monte Carlo simulation; Molecular dynamics simulation; Lennard–Jones (search for similar items in EconPapers)
Date: 2005
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Persistent link: https://EconPapers.repec.org/RePEc:eee:phsmap:v:350:y:2005:i:1:p:150-158

DOI: 10.1016/j.physa.2004.11.030

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