ArticleProceedings of the National Academy of Sciences of the United States of America2022
Connection between water's dynamical and structural properties: Insights from ab initio simulations.
Article in Proceedings of the National Academy of Sciences of the United States of America, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
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7 citing papers in PubMed.
- Systematic trends in water properties across Jacob's ladder density functionals.Digital discovery · 2026Article
- Computational Methods for Molecular Dynamics of Supercooled Water Between 200 and 273 K.Entropy (Basel, Switzerland) · 2026Review
- The role of the water contact layer on hydration and transport at solid/liquid interfaces.Proceedings of the National Academy of Sciences of the United States of America · 2024Article
- Understanding X-ray absorption in liquid water using triple excitations in multilevel coupled cluster theory.Nature communications · 2024Article
- Structure and dynamics of liquid water fromChemical science · 2024Article
- Liquid-Vapor Coexistence and Spontaneous Evaporation at Atmospheric Pressure of Common Rigid Three-Point Water Models in Molecular Simulations.The journal of physical chemistry. B · 2024Article
- Connection between water's dynamical and structural properties: Insights from ab initio simulations.Proceedings of the National Academy of Sciences of the United States of America · 2022Article
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Abstract
SignificanceFirst-principles calculations, which explicitly account for the electronic structure of matter, can shed light on the molecular structure and dynamics of water in its supercooled state. In this work, we use density functional theory, which relies on a functional to describe electronic exchange and correlations, to evaluate which functional best describes the temperature evolution of bulk water transport coefficients. We also assess the validity of the Stokes-Einstein relation for all the functionals in the temperature range studied, and explore the link between structure and dynamics. Based on these results, we show how transport coefficients can be computed from structural descriptors, which require shorter simulation times to converge, and we point toward strategies to develop better functionals.
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