Optimized ensemble Monte Carlo simulations of dense Lennard-Jones fluids

Details Optimized ensemble Monte Carlo simulations of dense Lennard-Jones fluids Optimized ensemble Monte Carlo simulations of dense Lennard-Jones fluids

2005-08-08

arxiv.org/abs/cond-mat/0508188v1

J. Chem. Phys. 123, 204501 (2005).

Physics

Condensed Matter

Statistical Mechanics

4.2 pages, 6 figures

Scientific paper

10.1063/1.2121709

We apply the recently developed adaptive ensemble optimization technique to simulate dense Lennard-Jones fluids and a particle-solvent model by broad-histogram Monte Carlo techniques. Equilibration of the simulated fluid is improved by sampling an optimized histogram in radial coordinates that shifts statistical weight towards the entropic barriers between the shells of the liquid. Interstitial states in the vicinity of these barriers are identified with unprecedented accuracy by sharp signatures in the quickly converging histogram and measurements of the local diffusivity. The radial distribution function and potential of mean force are calculated to high precision.

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