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X-ray diffraction s...
X-ray diffraction study of temperature dependent structure of liquid water
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Huang, C. (author)
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- Wikfeldt, K. T. (author)
- Stockholms universitet,Fysikum
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Nordlund, D. (author)
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Bergmann, U. (author)
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McQueen, T. (author)
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Sellberg, J. (author)
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- Pettersson, Lars G. M. (author)
- Stockholms universitet,Fysikum
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- Nilsson, Anders (author)
- Stockholms universitet,Fysikum
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(creator_code:org_t)
- English.
- Related links:
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https://urn.kb.se/re...
Abstract
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- We have developed x-ray diffraction measurements with high energy-resolution and accuracy to study water structure at three different temperatures (7, 25 and 66 °C) under normal pressure. Using a spherically curved Ge crystal an energy resolution better than 15 eV has been achieved which eliminates influence from Compton scattering. The high quality of the data allows a precise oxygen-oxygen pair correlation function (PCF) to be directly derived from the Fourier transform of the experimental data resolving shell structure out to ~12 Å, i.e. 5 hydration shells. Large-scale molecular dynamics (MD) simulations using the TIP4P/2005 force-field reproduce excellently the experimental shell structure in the range 4-12 Å although less agreement is seen for the first peak in the PCF. The Local Structure Index (LSI) [J. Chem. Phys. 104, 7671 (1996)] identifies a tetrahedral minority giving the long-range oscillations in the PCF and a disordered majority providing a more featureless background in this range. The current study supports the proposal that the structure of liquid water even under ambient conditions can be described in terms of a two-state fluctuation model involving local structures related to the high-density and low-density forms of liquid water as postulated in the liquid-liquid phase transition hypothesis.
Subject headings
- NATURVETENSKAP -- Fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences (hsv//eng)
Keyword
- Physics
- Fysik
Publication and Content Type
- ref (subject category)
- art (subject category)
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