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Study of percolation and clustering in supercritical water- mixtures
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10.1063/1.2898538
/content/aip/journal/jcp/128/16/10.1063/1.2898538
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/16/10.1063/1.2898538

Figures

Image of FIG. 1.
FIG. 1.

EPSR IDCSs (thick lines) for deuterated (bottom), protiated (top) samples and their equimolar mixture (middle). Data for the protiated sample and mixture have been shifted by an arbitrary quantity for clarity. Data at concentration are reported in (A), and those at low concentration in (B). Below each curve is shown the residual data—EPSR fit (thin line). Some small structure is seen in these residuals, whose origin is unknown, but could be unsubtracted scattering from the sample container (which is ten times thicker than the sample), or could be residual inelasticity effects that have not been subtracted completely. As described in the text and Fig. 2 it is not believed that these residuals have a significant effect on the outcomes of the modeling analysis.

Image of FIG. 2.
FIG. 2.

Fourier transform of the EPSR fit (thick line) and residuals (thin lines) for the data shown in Fig. 1. Beyond the low region, the residuals are flat, with oscillations which derive from truncation effects from the noise and other systematic effects in the data.

Image of FIG. 3.
FIG. 3.

The IDCSs of the deuterated samples at the two concentrations: Solid line at high concentration and dashed line at low concentration, respectively.

Image of FIG. 4.
FIG. 4.

RDFs: Solid and dashed (black) lines represent the present data for the high and low concentrations, respectively; dot-dashed (blue) and dotted (red) lines refer to pure supercritical water at the same temperature and pressures of 500 and , respectively. The inset reports a magnification of the first peak region, in the -range .

Image of FIG. 5.
FIG. 5.

RDFs: Solid and dashed (black) lines represent the present data for the high and low concentrations, respectively; dot-dashed (blue) and dotted (red) lines refer to pure supercritical water at the same temperature and pressures of 500 and , respectively. The inset reports a magnification of the H-bond peak, in the -range .

Image of FIG. 6.
FIG. 6.

RDFs: Solid and dashed (black) lines represent the present data for the high and low concentrations, respectively; dot-dashed (blue) and dotted (red) lines refer to pure supercritical water at the same temperature and pressures of 500 and , respectively.

Image of FIG. 7.
FIG. 7.

Distribution functions of the number of H bonds per molecule in the supercritical water- mixtures at the left and in pure supercritical water at the right. Data for pure supercritical water are taken from Ref. 33.

Image of FIG. 8.
FIG. 8.

Distribution functions of the water clusters in the supercritical water- mixtures at the left and in pure supercritical water at the right (solid squares). The percolation threshold is reported as a solid line. Data for pure supercritical water are taken from Ref. 33.

Image of FIG. 9.
FIG. 9.

Distribution functions of the water clusters in the low concentration supercritical mixture (solid squares), compared with the results of an EPSR simulation performed on pure water at and (crosses). The percolation threshold is reported as a solid line.

Tables

Generic image for table
Table I.

Thermodynamic parameters of the investigated water- mixtures and pure water states.

Generic image for table
Table II.

Parameter of the reference potential used to start the EPSR routin. The intramolecular bonds used were , , , and (Refs. 28 and 29).

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/content/aip/journal/jcp/128/16/10.1063/1.2898538
2008-04-22
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Study of percolation and clustering in supercritical water-CO2 mixtures
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/16/10.1063/1.2898538
10.1063/1.2898538
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