Research ArticlePHYSICS

Seeing real-space dynamics of liquid water through inelastic x-ray scattering

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Science Advances  22 Dec 2017:
Vol. 3, no. 12, e1603079
DOI: 10.1126/sciadv.1603079
  • Fig. 1 Dynamic structure function, S(Q, E), for liquid water at ambient condition.

    2D plot of the spectra obtained through the high-resolution (ΔE = 1.6 meV) IXS measurement.

  • Fig. 2 The VHF of liquid water determined by IXS.

    (A) g(r, t) at different times, and (B) 2D plot of g(r,t) – 1 for the IXS data. To show small changes in the second and third peaks, we used a narrow range (±0.04).

  • Fig. 3 Peak position and intensity of the VHF.

    (A) The time evolution of the positions of the first and second peaks of the VHF, (B) the height of the first peak, g1(t) − 1, (C) that of the second peak, g2(t) − 1, and (D) that of the first minimum, g1min(t) − 1, for the IXS experiment and for various models.

  • Fig. 4 Simulation of the VHF.

    (A) g(r, t) at different times, and (B) 2D plot of g(r,t) – 1, both for the SPC/E model.

  • Fig. 5 The relationship between τLC and τMIX for several models.

    The line represents a linear line with a slope of two. The red arrow shows τMIX determined by IXS.

Supplementary Materials

  • Supplementary material for this article is available at http://advances.sciencemag.org/cgi/content/full/3/12/e1603079/DC1

    section S1. Procedure of obtaining the VHF from the dynamic structure function.

    section S2. The VHF of a simple liquid metal.

    section S3. VHF of various models for ambient liquid water.

    section S4. VHF and the Green function.

    section S5. Effects of truncation over Q and E on VHF.

    section S6. Local configurational excitations of liquid water.

    section S7. Hydrogen dynamics.

    fig. S1. Dynamic structure function S(Q, E) for liquid water at ambient condition.

    fig. S2. Intermediate scattering function F(Q, t) for liquid water at ambient condition.

    fig. S3. The low-Q part of F(Q, t).

    fig. S4. The VHF, g(r, t) – 1, of liquid iron at 2500 K by simulation.

    fig. S5. The calculated VHF for various water models.

    fig. S6. 2D plot of g(r, t) – 1 for water models at 300 K.

    fig. S7. The effect of a limited maximum Q in the Fourier transform of Ssim(Q, E) on the PDF g(r).

    fig. S8. The effect of a limited maximum Q in the FT of F(Q, t) on the g(r, t).

    fig. S9. The effect of a limited maximum Q in the Fourier transform of F(Q, t).

    fig. S10. Comparison of the total and O-O VHF for the SPC/E model.

    fig. S11. Correlation between τLC and τMIX for various models.

    References (4049)

  • Supplementary Materials

    This PDF file includes:

    • section S1. Procedure of obtaining the VHF from the dynamic structure function
    • section S2. The VHF of a simple liquid metal
    • section S3. VHF of various models for ambient liquid water
    • section S4. VHF and the Green function
    • section S5. Effects of truncation over Q and E on VHF
    • section S6. Local configurational excitations of liquid water
    • section S7. Hydrogen dynamics
    • fig. S1. Dynamic structure function S(Q, E) for liquid water at ambient condition.
    • fig. S2. Intermediate scattering function F(Q, t) for liquid water at ambient condition.
    • fig. S3. The low-Q part of F(Q, t).
    • fig. S4. The VHF, g(r, t) – 1, of liquid iron at 2500 K by simulation.
    • fig. S5. The calculated VHF for various water models.
    • fig. S6. 2D plot of g(r, t) – 1 for water models at 300 K.
    • fig. S7. The effect of a limited maximum Q in the Fourier transform of Ssim(Q, E) on the PDF g(r).
    • fig. S8. The effect of a limited maximum Q in the FT of F(Q, t) on the g(r, t).
    • fig. S9. The effect of a limited maximum Q in the Fourier transform of F(Q, t).
    • fig. S10. Comparison of the total and O-O VHF for the SPC/E model.
    • fig. S11. Correlation between τLC and τMIX for various models.
    • References (40–49)

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