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Water liquid-vapor equilibria predicted by refined ab initio derived potentials
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10.1063/1.1950627
/content/aip/journal/jcp/123/4/10.1063/1.1950627
http://aip.metastore.ingenta.com/content/aip/journal/jcp/123/4/10.1063/1.1950627

Figures

Image of FIG. 1.
FIG. 1.

Schematic representation of the MCDHO model. Positive charges are placed at the O and H nuclei. The dashed line represents the spherical negative charge density , centered on the point and exponentially decaying.

Image of FIG. 2.
FIG. 2.

Density distributions for the different models near the critical point. The double peak indicates the coexistence of the two phases; continuous line, model at ; dashed line, model at ; and dot-dashed line at .

Image of FIG. 3.
FIG. 3.

Comparison of liquid-vapor coexistence curve and critical point between experiment and the different models discussed in the text (the critical point for the MCD model was not calculated since the departure from the experimental value was very large): continuous line and cross, experimental; long-dashed line and square, MCHO model; diamonds, ; circles, ; up triangles, ; triangle down and dotted line (using , geometry); and stars, MCD.

Image of FIG. 4.
FIG. 4.

Water geometry evolution with temperature and density in the liquid phase for the three refined polarizable models: circles, ; diamonds, ; and up triangles, . The dotted lines represent isotherms.

Image of FIG. 5.
FIG. 5.

Water geometry evolution with temperature and density in the vapor phase for the model (circles) and the model (diamonds). The dotted lines represent isotherms.

Image of FIG. 6.
FIG. 6.

Average dipole moment of the water molecule as a function of temperature and density for the three refined polarizable models: circles, ; diamonds, ; and up triangles, . The dotted lines represent isotherms.

Image of FIG. 7.
FIG. 7.

Average per molecule energy (solvation energy) as a function of the temperature and the density in the liquid phase for the three refined polarizable models: circles, ; diamonds, ; and up triangles, . The dotted lines represent isotherms.

Tables

Generic image for table
Table I.

Simulation results for the liquid-vapor coexistence points. The geometrical parameters, the dipole moments, and the per molecule potential energy were calculated using simulations at the predicted density.

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/content/aip/journal/jcp/123/4/10.1063/1.1950627
2005-08-02
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Water liquid-vapor equilibria predicted by refined ab initio derived potentials
http://aip.metastore.ingenta.com/content/aip/journal/jcp/123/4/10.1063/1.1950627
10.1063/1.1950627
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