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![[Figure 2]](pp5006fig2mag.jpg)
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Figure 2
(a) Electron density profile (in units of e− Å−3) plotted as a function of height (in units of Å) obtained from a MD simulation of the quartz- ![[(10\bar11)]](teximages/pp5006fi1.gif) –water interface (black line). The profile is shown from a side view as a function of height above the interface of interest near z = 0 Å. The blue dashed line indicates the slicing function discussed in the text, and the portion of the electron density shown in red is that extracted from the total profile using the slicing function. (b) The X-ray reflectivity signal, R, as a function of momentum transfer, Q (in Å−1), calculated from the full MD-simulated profile in (a) (red line), a best-fit model-dependent fit to the XR data (blue line), and the measured XR signal for the quartz-–water interface (black circles with experimental error bars). (c) Side view of the bulk quartz lattice with a surface unit cell indicated in the black parallelogram. Also shown is a detailed comparison of the bulk unit cell structure obtained from crystallographic parameters (black line) and an MD-simulated quartz structure whose density profile has been discretized with 0.02 Å bins (red points). |
![[Figure 2]](pp5006fig2.jpg)
 | JOURNAL OF SYNCHROTRON RADIATION |
ISSN: 1600-5775
