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Density of States Monte Carlo Method for Simulation of Fluids

Qiliang Yan·Roland Faller·Juan J. de Pablo
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Abstract

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.

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Qiliang Yan, Roland Faller, Juan J. de Pablo. 2002-01-25. Density of States Monte Carlo Method for Simulation of Fluids. https://doi.org/10.1063/1.1463055

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