Density of States Monte Carlo Method for Simulation of Fluids

Details Density of States Monte Carlo Method for Simulation of Fluids Density of States Monte Carlo Method for Simulation of Fluids

2002-01-25

arxiv.org/abs/cond-mat/0201470v1

J. Chem. Phys. 116(20) 8745-8749 (2002)

Physics

Condensed Matter

Soft Condensed Matter

5 pages, 3 figures, accepted by J Chem Phys

Scientific paper

10.1063/1.1463055

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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