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- W4210596304 abstract "The anomalous increase in compressibility and heat capacity of supercooled water has been attributed to its structural transformation of into a four-coordinated liquid. Experiments revealed that κT and Cp peak at TWthermo ≈ 229 K [Kim et al. Science2017, 358, 1589; Pathak et al. Proc. Natl. Acad. Sci.2021, 118, e2018379118]. Recently, a pulsed heating procedure (PHP) was employed to interrogate the structure of water, reporting a steep increase in tetrahedrality around TWPHP = 210 ± 3 K [Kringle et al. Science2020, 369, 1490]. This discrepancy questions whether water structure and thermodynamics are decoupled, or if the shift in TW is an artifact of PHP. Here we implement PHP in molecular simulations. We find that the stationary states captured at the bottom of the pulse are not representative of the thermalized liquid or its inherent structure. Our analysis reveals a temperature-dependent distortion that shifts TWPHP to ∼20 K below TWthermo. We conclude that 2 orders of magnitude faster rates are required to sample water's inherent structure with PHP." @default.
- W4210596304 created "2022-02-08" @default.
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- W4210596304 date "2022-01-26" @default.
- W4210596304 modified "2023-10-17" @default.
- W4210596304 title "Is It Possible to Follow the Structural Evolution of Water in “No-Man’s Land” Using a Pulsed-Heating Procedure?" @default.
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- W4210596304 doi "https://doi.org/10.1021/acs.jpclett.1c04106" @default.
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