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

By Q. Yan, R. Faller, J. Pablo. 2002

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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.

Subfields: Biomedical Engineering, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/bbfb075a82b22d68aa482c98a17de755b8821bfe