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The Boson peak in supercooled water
Stockholm University, Nordic Institute for Theoretical Physics (Nordita). University of Iceland, Iceland.
Stockholm University, Faculty of Science, Department of Physics.
Stockholm University, Faculty of Science, Department of Physics.
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2013 (English)In: Scientific Reports, ISSN 2045-2322, Vol. 3, 1980Article in journal (Refereed) Published
Abstract [en]

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 T-W. 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.

Place, publisher, year, edition, pages
2013. Vol. 3, 1980
National Category
Engineering and Technology Physical Sciences
Research subject
Theoretical Physics
URN: urn:nbn:se:su:diva-92266DOI: 10.1038/srep01980ISI: 000320433800001OAI: diva2:638069
Swedish Research Council


Available from: 2013-07-25 Created: 2013-07-25 Last updated: 2015-09-18Bibliographically approved
In thesis
1. Molecular structure and dynamics of liquid water: Simulations complementing experiments
Open this publication in new window or tab >>Molecular structure and dynamics of liquid water: Simulations complementing experiments
2015 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

Water is abundant on earth and in the atmosphere and the most crucial liquid for life as we know it. It has been subject to rather intense research since more than a century and still holds secrets about its molecular structure and dynamics, particularly in the supercooled state, i. e. the metastable liquid below its melting point. 

This thesis is concerned with different aspects of water and is written from a theoretical perspective. Simulation techniques are used to study structures and processes on the molecular level and to interpret experimental results. The evaporation kinetics of tiny water droplets is investigated in simulations with focus on the cooling process associated with evaporation. The temperature evolution of nanometer-sized droplets evaporating in vacuum is well described by the Knudsen theory of evaporation. The principle of evaporative cooling is used in experiments to rapidly cool water droplets to extremely low temperatures where water transforms into a highly structured low-density liquid in a continuous and accelerated fashion.

For water at ambient conditions, a structural standard is established in form of a high precision radial distribution function as a result of x-ray diffraction experiments and simulations. Recent data even reveal intermediate range molecular correlations to distances of up to 17 Å in the bulk liquid.

The barium fluoride (111) crystal surface has been suggested to be a template for ice formation because its surface lattice parameter almost coincides with that of the basal plane of hexagonal ice. Instead, water at the interface shows structural signatures of a high-density liquid at ambient and even at supercooled conditions.

Inelastic neutron scattering experiments have shown a feature in the vibrational spectra of supercooled confined and protein hydration water which is connected to the so-called Boson peak of amorphous materials. We find a similar feature in simulations of bulk supercooled water and its emergence is associated with the transformation into a low-density liquid upon cooling.

Place, publisher, year, edition, pages
Stockholm: Department of Physics, Stockholm University, 2015. 79 p.
liquid water, supercooled water, molecular simulation, evaporative cooling
National Category
Atom and Molecular Physics and Optics Condensed Matter Physics
Research subject
Theoretical Physics
urn:nbn:se:su:diva-120808 (URN)978-91-7649-264-2 (ISBN)
Public defence
2015-10-23, sal FB42, AlbaNova universitetscentrum, Roslagstullsbacken 21, Stockholm, 09:15 (English)

At the time of the doctoral defense, the following papers were unpublished and had a status as follows: Paper 1: Manuscript. Paper 4: Manuscript.

Available from: 2015-10-01 Created: 2015-09-17 Last updated: 2015-10-27Bibliographically approved

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Wikfeldt, Thor KjartanSchlesinger, DanielPettersson, Lars G. M.
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