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Structural Inhomogeneity of Water by Complex Network Analysis

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posted on 2010-12-02, 00:00 authored by Francesco Rao, Sean Garrett-Roe, Peter Hamm
There is still an open debate regarding the structure forming capabilities of water at ambient conditions. To probe the presence of such inhomogeneities, we apply complex network analysis methods to a molecular dynamics simulation at room temperature. This study provides both a structural and quantitative characterization of kinetically homogeneous substates present in bulk water. We find that the conformation-space network is highly modular, and that structural properties of water molecules are spatially correlated over at least two solvation shells. From a kinetic point of view, the free energy surface is characterized by multiple heterogeneous metastable regions with different populations and marginal barriers separating them. The typical time scale of hopping between them is 200−400 fs. A scanning in temperature reveals that those substates can be stabilized either entropically or enthalpically. The latter resembles an icelike domain that extends for at least two solvation shells.