Direct calculation of solid-liquid equilibria from density-of-states Monte Carlo simulations.

@article{Mastny2005DirectCO,
  title={Direct calculation of solid-liquid equilibria from density-of-states Monte Carlo simulations.},
  author={Ethan A Mastny and Juan J de Pablo},
  journal={The Journal of chemical physics},
  year={2005},
  volume={122 12},
  pages={124109}
}
A density-of-states Monte Carlo method is proposed for simulations of solid-liquid phase equilibria. A modified Wang-Landau density-of-states sampling approach is used to perform a random walk in regions of potential energy and volume relevant to solid-liquid equilibrium. The method provides a direct estimate of the relative density of states [Omega(U,V)] and thus the relative free energy within these regions, which is subsequently used to determine portions of the melting curve over wide… CONTINUE READING

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Downloaded 24 Feb 2007 to 128.104.198.190. Redistribution subject to AIP license or copyright

Downloaded 24 Feb 2007 to 128.104.198.190. Redistribution subject to AIP license or copyright

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support from the Department of Energy ͑DE- FG02-99ER14961͒ is gratefully acknowledged

support from the Department of Energy ͑DE- FG02-99ER14961͒ is gratefully acknowledged

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