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Global thermodynamics of hydrophobic cavitation, dewetting, and hydration
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Image of FIG. 1.
FIG. 1.

Cavity formation chemical potentials and water reorganization energies and are plotted as a function of cavity radius and temperature . The points are simulation results and the curves are C-EOS predictions (see text for details).

Image of FIG. 2.
FIG. 2.

The cavity formation entropies and (above) and three fundamental contributions to (below) are plotted as a function cavity radius at several temperatures (see text for details).

Image of FIG. 3.
FIG. 3.

The thermodynamic signatures of hydrophobic dewetting are evaluated by comparing the thermodynamics of cavity formation in water and a hard-sphere reference fluid [with and ]. The agreement between the calculated (curves) and simulated (points) cavity chemical potentials up to cavities of radius is a significant test of the analytical strategy used to derive the C-EOS. The strong temperature and cavity size dependencies of imply that the critical length scale for hydrophobic dewetting (which is approximately equal to the cavity radius at which crosses 0) is a strong function of temperature.

Image of FIG. 4.
FIG. 4.

Experimental hydration thermodynamics data for argon and xenon at both constant pressure and constant volume (points) are compared with GvdW1 predictions (solid curves) and used to extract fundamental thermodynamic quantities which are typically not experimentally accessible (dashed curves). Comparable results have also been obtained for , , , and (see text and Tables I and II for details).


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Table I.

GvdW1 parameters and predictions at .

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Table II.

Comparison of GvdW1 and experimental results at .

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Table III.

C-EOS coefficients (for expressed in nm units).


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Global thermodynamics of hydrophobic cavitation, dewetting, and hydration