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Homogeneous bubble nucleation in water at negative pressure: A Voronoi polyhedra analysis
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10.1063/1.4790797
/content/aip/journal/jcp/138/8/10.1063/1.4790797
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/8/10.1063/1.4790797
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Particles A and B have not been identified by the grid as Voronoi neighbours. As a consequence the filled region would be ascribed to both particles (and it would be counted twice). Since A and B have C and D as common neighbors, the expansion of the initial list for A and B to include particles with a given number of common neighbors (see step 2 in the text) would allow to divide the filled volume among A and B.

Image of FIG. 2.
FIG. 2.

Distribution of VP volumes for TIP4P/2005 water at 298 K, 1 bar. The difference between the systems is that in one of them an empty spherical cavity of 30 molecules has been created.

Image of FIG. 3.
FIG. 3.

Distribution of VP nonsphericity parameter for the systems of Fig. 2 .

Image of FIG. 4.
FIG. 4.

Distribution of VP number of faces for the systems of Fig. 2 .

Image of FIG. 5.
FIG. 5.

Anisotropic factor α as a function of volume for the systems of Fig. 2 . The black line α = 1.5 − 19*(V − 0.04) separates bulk molecules from interfacial molecules.

Image of FIG. 6.
FIG. 6.

Time evolution of the average volume per molecule for two runs of a point in the metastable region (T = 280 K, p = −2250 bar). The sharp increase of the volume at the end of the simulations corresponds to cavitation events.

Image of FIG. 7.
FIG. 7.

Distribution of the reduced VP volumes for metastable water (T = 280 K, p = −2250 bar) compared to that of liquid water at ambient conditions with a cavity. VO is the average volume of the liquid molecules.

Image of FIG. 8.
FIG. 8.

Anisotropic factor as a function of volume for metastable water (red crosses) compared to that of liquid water (empty blue circles). The black line α = 1.5 − 18*(V − 0.048) separates liquid-like molecules from vapor (interfacial) molecules.

Image of FIG. 9.
FIG. 9.

Anisotropic factor as a function of volume for unstable water (red crosses) (T = 280 K, p = −2630 bar) compared to that of liquid water (empty blue circles) (scaled).

Image of FIG. 10.
FIG. 10.

Time evolution of the volume of the largest bubble for the runs of Fig. 6 .

Image of FIG. 11.
FIG. 11.

Comparison of the MFPT obtained for metastable (blue) and unstable (red) TIP4P/2005 water at 280 K. Since the trajectories change very little from one configuration to the next one, we only analyze them every 0.5 ps. Notice that a different scale is used for each of the curves (metastable liquid on the left axis and unstable on the right axis). Standard deviations of τ have been computed for each curve and three points at low, medium, and large volumes.

Image of FIG. 12.
FIG. 12.

A snapshot of the growth of a bubble. The image on the top corresponds to a precritical bubble and the image on the bottom corresponds to a postcritical one along the same trajectory (the configurations are separated by 0.02 ps).

Image of FIG. 13.
FIG. 13.

MFPT for metastable water using two different VP parameters to distinguish liquid from “vapor” molecules.

Image of FIG. 14.
FIG. 14.

MFPT for metastable water for three different sampling times (configurations are analyzed every Δt ps).

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/content/aip/journal/jcp/138/8/10.1063/1.4790797
2013-02-26
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Homogeneous bubble nucleation in water at negative pressure: A Voronoi polyhedra analysis
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/8/10.1063/1.4790797
10.1063/1.4790797
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