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Structure and dynamics of water remain a challenge. Resolving the propertiesof hydrogen bonding lies at the heart of this puzzle. Here we employ ab initioMolecular Dynamics (AIMD) simulations over a wide temperature range. The totalsimulation time was approx 2 ns. Both bulk water and water in the presence of asmall hydrophobic molecule were simulated. We show that large-angle jumps andbond bifurcations are fundamental properties of water dynamics and that theyare intimately coupled to both local density and hydrogen bond stretchoscillations in scales from about 60 to a few hundred femtoseconds: Localdensity differences are the driving force for bond bifurcations and theconsequent large-angle jumps. The jumps are intimately connected to therecently predicted energy asymmetry. Our analysis also appears to confirm theexistence of the so-called negativity track provided by the lone pairs ofelectrons on the oxygen atom to enable water rotation.

Water dynamics: Relation between hydrogen bond bifurcations, molecular jumps, local density & hydrophobicity