The Boson peak in supercooled water
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Published version
Date
2013-06-17
Authors
Kumar, Pradeep
Wikfeldt, K. Thor
Schlesinger, Daniel
Pettersson, Lars G. M.
Stanley, Harry Eugene
Version
Published version
OA Version
Citation
Pradeep Kumar, K Thor Wikfeldt, Daniel Schlesinger, Lars GM Pettersson, H Eugene Stanley. 2013. "The Boson peak in supercooled water." SCIENTIFIC REPORTS, Volume 3, 7 pp. https://doi.org/10.1038/srep01980
Abstract
We perform extensive molecular dynamics simulations of the TIP4P/2005 model of water to investigate the origin of the Boson peak reported in experiments on supercooled water in nanoconfined pores and in hydration water around proteins. We find that the onset of the Boson peak in supercooled bulk water coincides with the crossover to a predominantly low-density-like liquid below the Widom line TW. The frequency and onset temperature of the Boson peak in our simulations of bulk water agree well with the results from experiments on nanoconfined water. Our results suggest that the Boson peak in water is not an exclusive effect of confinement. We further find that, similar to other glass-forming liquids, the vibrational modes corresponding to the Boson peak are spatially extended and are related to transverse phonons found in the parent crystal, here ice Ih.
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Attribution 4.0 International