ArticleJournal of the American Chemical Society2018
Water Is a Cagey Liquid.
Article in Journal of the American Chemical Society, 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 10 papers.
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Who cites it
10 citing papers in PubMed.
- Solvent Isotope Effect on the Thermodynamics of Complexation with Cyclodextrins and Cucurbiturils: An ITC Study in HMolecules (Basel, Switzerland) · 2026Article
- Competing hydrogen-bond orders drive water's anomalous surface tension.Nature communications · 2026Article
- The biophysics of water in cell biology: perspectives on a keystone for both marine sciences and cancer research.Frontiers in cell and developmental biology · 2024Article
- Crustwater: Modeling Hydrophobic Solvation.The journal of physical chemistry. B · 2022Article
- Thermodynamic mechanism of the density and compressibility anomalies of water in the range - 30 < T (°C) < 100.Scientific reports · 2022Article
- On the Dependence of Prion and Amyloid Structure on the Folding Environment.International journal of molecular sciences · 2021Article
- Analytical 2-Dimensional Model of Nonpolar and Ionic Solvation in Water.The journal of physical chemistry. B · 2021Article
- Revealing the Frank-Evans "Iceberg" Structures within the Solvation Layer around Hydrophobic Solutes.The journal of physical chemistry. B · 2021Article
- Tetrahedrality, hydrogen bonding and the density anomaly of the central force water model. A Monte Carlo study.Condensed matter physics · 2021Article
- Structure of formylglycine-generating enzyme in complex with copper and a substrate reveals an acidic pocket for binding and activation of molecular oxygen.Chemical science · 2019Article
Corrections and comments
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Authors and funding
2 authors.
Funding
Abstract
Liquid water is considered poorly understood. How are water's physical properties encoded in its molecular structure? We introduce a statistical mechanical model (CageWater) of water's hydrogen-bonding (HB) and Lennard-Jones (LJ) interactions. It predicts the energetic and volumetric and anomalous properties accurately. Yet, because the model is analytical, it is essentially instantaneous to compute. This model advances our understanding beyond current molecular simulations and experiments. Water has long been regarded as a "2-density liquid": a dense LJ liquid and a looser HB one. Instead, we find here a different antagonism underlying water structure-property relations: HBs in water-water pairs drive density, while HBs in cooperative cages drive openness. The balance shifts strongly with temperature and pressure. This model interprets the molecular structures underlying the liquid-liquid phase transition in supercooled water. It may have value in geophysics, biomolecular modeling, and engineering of materials for water purification and green chemistry.
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