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- W4291011614 abstract "Using molecular dynamics simulations in combination with the two-phase thermodynamic model, we reveal novel characteristic fingerprints of the crossing of the Frenkel and melting line on the properties of high-pressure water at a near-critical temperature (1.03Tc). The crossing of the Frenkel line at about 1.17 GPa is characterized by a crossover in the rotational and translational entropy ratio Srot/Strans, indicating a change in the coupling between translational and rotational motions which is also reflected in the shape of the rotational density of states. The observed isosbestic points in the translational and rotational density of states are also blue-shifted at density and pressure conditions higher than the ones corresponding to the Frenkel line. The first-order phase transition from a rigid liquid to a face-centered cubic plastic crystal phase at about 8.5 GPa is reflected in the discontinuous changes in the translational and rotational entropy, particularly in the significant increase of the ratio Srot/Strans. A noticeable discontinuous increase of the dielectric constant has also been revealed when crossing this melting line, which is attributed to the different arrangement of the water molecules in the plastic crystal phase. The reorientational dynamics in the plastic crystal phase is faster in comparison with the rigid liquid-like phase, but it remains unchanged upon a further pressure increase in the range of 8.5-11 GPa." @default.
- W4291011614 created "2022-08-13" @default.
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- W4291011614 date "2022-08-11" @default.
- W4291011614 modified "2023-09-24" @default.
- W4291011614 title "Fingerprints of the Crossing of the Frenkel and Melting Line on the Properties of High-Pressure Supercritical Water" @default.
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- W4291011614 doi "https://doi.org/10.1021/acs.jpclett.2c01477" @default.
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