Density-of-states Monte Carlo method for simulation of fluids

نویسندگان

  • Qiliang Yan
  • Roland Faller
  • Juan J. de Pablo
چکیده

A Monte Carlo method based on a density-of-states sampling is proposed for study of arbitrary statistical mechanical ensembles in a continuum. A random walk in the two-dimensional space of particle number and energy is used to estimate the density of states of the system; this density of states is continuously updated as the random walk visits individual states. The validity and usefulness of the method are demonstrated by applying it to the simulation of a Lennard-Jones fluid. Results for its thermodynamic properties, including the vapor–liquid phase coexistence curve, are shown to be in good agreement with high-accuracy literature data. © 2002 American Institute of Physics. @DOI: 10.1063/1.1463055#

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تاریخ انتشار 2002