Liquid-Gas Phase Transitions Studied by Multibaric-Multithermal Monte Carlo Simulations

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  • Okumura Hisashi
    Department of Theoretical Studies, Institute for Molecular Science Departments of Functional and Structural Molecular Science, The Graduate University for Advanced Studies
  • Okamoto Yuko
    Department of Theoretical Studies, Institute for Molecular Science Departments of Functional and Structural Molecular Science, The Graduate University for Advanced Studies

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We investigate the liquid–gas phase transition of a Lennard-Jones 12-6 potential system by the multibaric–multithermal Monte Carlo algorithm. The advantage of this method is that one can sample configurational space both in the gas phase and in the liquid phase from only one simulation run. Our liquid–gas coexistence data agree well with those obtained previously by other methods. We also show that this method is efficient in investigation of the transition state, which is the saddle point of a free energy surface.

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