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

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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