Cluster Monte Carlo and numerical mean field analysis for the water liquid--liquid phase transition
arXiv:0810.4688 · doi:10.1016/j.cpc.2009.01.018
Abstract
By the Wolff's cluster Monte Carlo simulations and numerical minimization within a mean field approach, we study the low temperature phase diagram of water, adopting a cell model that reproduces the known properties of water in its fluid phases. Both methods allows us to study the water thermodynamic behavior at temperatures where other numerical approaches --both Monte Carlo and molecular dynamics-- are seriously hampered by the large increase of the correlation times. The cluster algorithm also allows us to emphasize that the liquid--liquid phase transition corresponds to the percolation transition of tetrahedrally ordered water molecules.
arXiv comment6 pages, 3 figures
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- Hydrophobic homopolymer's coil-globule transition and adsorption onto a hydrophobic surface under different conditions
- Effect of hydrogen bond cooperativity on the behavior of water
- More than one dynamic crossover in protein hydration water