Supercritical Water:\nDensity-Independent Angular Jumps

Molecular dynamics simulations were employed to investigate\nthe\nreorientation dynamics of water molecules under supercritical conditions.\nOur findings indicate that supercritical water consists of a fluctuating\nassembly of water clusters of varying sizes. The reorientational motions\nare characterized by large angular displacements and occur on fast\ntime scales. We found that the decreasing density of supercritical\nwater correlates with a decrease in the number of angular jumps as\nmore water molecules were found in isolated or small clustered states\nat lower densities. Notably, the amplitude of rotational jumps in\nrelative coordinates does not depend much on the density of supercritical\nwater at a given temperature.

Publication Details

Journal
Figshare
Published
2024-12-31
DOI
https://doi.org/10.1021/acs.jpcb.4c05676.s001
Primary Topic
Spectroscopy and Quantum Chemical Studies
Type
article
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Supercritical Water:\nDensity-Independent Angular Jumps

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Spectroscopy and Quantum Chemical Studies
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Supercritical Water:\nDensity-Independent Angular Jumps

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Abstract

Molecular dynamics simulations were employed to investigate\nthe\nreorientation dynamics of water molecules under supercritical conditions.\nOur findings indicate that supercritical water consists of a fluctuating\nassembly of water clusters of varying sizes. The reorientational motions\nare characterized by large angular displacements and occur on fast\ntime scales. We found that the decreasing density of supercritical\nwater correlates with a decrease in the number of angular jumps as\nmore water molecules were found in isolated or small clustered states\nat lower densities. Notably, the amplitude of rotational jumps in\nrelative coordinates does not depend much on the density of supercritical\nwater at a given temperature.

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Spectroscopy and Quantum Chemical Studies
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Supercritical Water:\nDensity-Independent Angular Jumps · Figshare (2024) | TGRS Research Map | TGRS