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Updated: Jul 7, 2026

Probing the Structure and Dynamics of Interfacial Water with Scanning Tunneling Microscopy and Spectroscopy
Published on: May 27, 2018
Structure of the first- and second-neighbor shells of simulated water: quantitative relation to translational and
Zhenyu Yan1, Sergey V Buldyrev, Pradeep Kumar
1Center for Polymer Studies and Department of Physics, Boston University, Boston, Massachusetts 02215, USA.
Abstract:
We perform molecular dynamics simulations of water using the five-site transferable interaction potential (TIP5P) model to quantify structural order in both the first shell (defined by four nearest neighbors) and second shell (defined by twelve next-nearest neighbors) of a central water molecule. We find that the anomalous decrease of orientational order upon compression occurs in both shells, but the anomalous decrease of translational order upon compression occurs mainly in the second shell. The decreases of translational order and orientational order upon compression (called the "structural anomaly") are thus correlated only in the second shell. Our findings quantitatively confirm the qualitative idea that the thermodynamic, structural, and hence dynamic anomalies of water are related to changes upon compression in the second shell.
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