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Percolation transition in supercritical water: a Monte Carlo simulation study
Lívia B Pártay1, Pál Jedlovszky, Ivan Brovchenko
1Laboratory of Interfaces and Nanosize Systems, Institute of Chemistry, Eötvös Loránd University, Pázmány Péter stny. 1/a, H-1117 Budapest, Hungary. pali@chem.elte.hu
The Journal of Physical Chemistry. B
|June 15, 2007
Summary
Computer simulations reveal water
Area of Science:
- Physical Chemistry
- Computational Physics
- Materials Science
Background:
- Understanding the percolation transition in supercritical water is crucial for various chemical and physical processes.
- Previous studies have explored water's properties under supercritical conditions, but precise characterization of percolation remains an active area of research.
Purpose of the Study:
- To characterize the percolation transition in supercritical water using computer simulations.
- To identify reliable indicators for determining the percolation threshold in this system.
- To investigate the structural properties of water clusters near the percolation threshold.
Main Methods:
- Canonical ensemble molecular simulations of water at 700 K across 15 number densities (0.006–0.018 Å⁻³).
- Analysis of fractal dimension of the largest cluster and spanning cluster probability.
- Evaluation of cluster size distribution for locating the percolation threshold.
Main Results:
- Percolation transition occurs at a higher density than the supercritical extension of the boiling line.
- Fractal dimension of 2.53 and spanning cluster probabilities of 0.97 (at least one dimension) and 0.65 (all three dimensions) accurately locate the percolation threshold.
- Cluster size distribution is unreliable due to finite-size effects.
Conclusions:
- The fractal dimension and spanning cluster probability are robust metrics for identifying the percolation threshold in supercritical water.
- The structure of the largest water cluster exhibits a linear, chain-like arrangement that persists until the cluster becomes infinite.
- Simulation results provide a refined understanding of water's phase behavior and connectivity under supercritical conditions.
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