ArticleThe journal of physical chemistry. B2015
Characterization of the Local Structure in Liquid Water by Various Order Parameters.
Article in The journal of physical chemistry. B, 2015. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 48 papers.
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Who cites it
48 citing papers in PubMed.
- Unravelling Water Anomalies Using a Percolation Approach.ACS omega · 2026Article
- Nuclear Quantum Effects Reshape Structural Signatures of Supercooled Water near the Liquid-Liquid Critical Region.The journal of physical chemistry. B · 2026Article
- Machine learning evaluation of structural descriptors for supercooled water.Communications chemistry · 2026Article
- Understanding the density maximum of water with machine-learned potentials.Science advances · 2026Article
- From Upconversion Nanoparticles to Proteins: Probing Hydration-Water Density Fluctuations by Luminescence Thermometry.Accounts of chemical research · 2026Article
- In Silico Analysis of Potential Stabilizer Binding Sites at Protein-RNA Interfaces.Computational and structural biotechnology journal · 2026Article
- Water Under Molecular Crowding: From Femtosecond H-Bond Networks Dynamics to Biological Function.Sub-cellular biochemistry · 2026Review
- Protein Confinement Decouples Dynamical Heterogeneity from Structural Preordering in Supercooled Monolayer Water.JACS Au · 2025Article
- Entropy Governs the Structure and Reactivity of Water Dissociation Under Electric Fields.Journal of the American Chemical Society · 2025Article
- Unraveling the Molecular Pathways for Structure "Making" and "Breaking" by Ions in Water.Journal of the American Chemical Society · 2025Article
- Structure and Nonlinear Spectra of the Basal Face of Hexagonal Ice: A Molecular Dynamics Study.Molecules (Basel, Switzerland) · 2025Article
- Residue-Specific Structural and Dynamical Coupling of Protein and Hydration Water Revealed by Molecular Dynamics Simulations.Biomolecules · 2025Article
- Dynamic anti-correlations of water hydrogen bonds.Nature communications · 2024Article
- Structure and Dynamics of Water in Polysaccharide (Alginate) Solutions and Gels Explained by the Core-Shell Model.Biomacromolecules · 2024Article
- Distinguish microphase-separated structures of diblock copolymers using local order parameters.Scientific reports · 2024Article
- Dynamics of confined water inside carbon nanotubes based on studying tetrahedral order parameters.Scientific reports · 2024Article
- Probing the structure of water in individual living cells.Nature communications · 2024Article
- Water molecule ordering on the surface of an intrinsically disordered protein.Biophysical journal · 2023Article
- Thermodynamic forces from protein and water govern condensate formation of an intrinsically disordered protein domain.Nature communications · 2023Article
- Supercooled water in two dimensions: Structure and thermodynamics of the Mercedes-Benz model.Journal of molecular liquids · 2023Article
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Authors and funding
2 authors.
Funding
Abstract
A wide range of geometric order parameters have been suggested to characterize the local structure of liquid water and its tetrahedral arrangement, but their respective merits have remained elusive. Here, we consider a series of popular order parameters and analyze molecular dynamics simulations of water, in the bulk and in the hydration shell of a hydrophobic solute, at 298 and 260 K. We show that these parameters are weakly correlated and probe different distortions, for example the angular versus radial disorders. We first combine these complementary descriptions to analyze the structural rearrangements leading to the density maximum in liquid water. Our results reveal no sign of a heterogeneous mixture and show that the density maximum arises from the depletion in interstitial water molecules upon cooling. In the hydration shell of the hydrophobic moiety of propanol, the order parameters suggest that the water local structure is similar to that in the bulk, with only a very weak depletion in ordered configurations, thus confirming the absence of any iceberg-type structure. Finally, we show that the main structural fluctuations that affect water reorientation dynamics in the bulk are angular distortions, which we explain by the jump hydrogen-bond exchange mechanism.
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