Topological origin of peak splitting in the structure factor of liquid water

The splitting of the principal peak in the structure factor of liquid water is commonly interpreted as evidence of a competition between two distinct local environments. Here, we show that this peak splitting arises from medium-range topological features of the hydrogen-bond network. Using atomistic simulations, we systematically decompose the structure factor into contributions from hydrogen-bonded rings of different sizes. We find that 5-8-membered rings, which dominate the network topology of liquid water at low temperatures, can directly explain the experimentally observed bimodal scattering signal. Among these, 5-membered rings are particularly persistent, maintaining distinct structural signatures even above room temperature. Our findings establish a direct link between the network topology of liquid water and experimentally accessible diffraction features, clarifying the microscopic basis of water's behaviour and suggesting a broader conceptual framework for interpreting the anomalies in tetrahedral network liquids and glasses.

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