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Common features of simple water models
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10.1063/1.4810875
/content/aip/journal/jcp/138/23/10.1063/1.4810875
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/23/10.1063/1.4810875

Figures

Image of FIG. 1.
FIG. 1.

The three microscopic states in the 3S3W model. The figure is adapted from Fig. 2 in the article by Truskett and Dill.

Image of FIG. 2.
FIG. 2.

The interaction potential in the Ben-Naim model.

Image of FIG. 3.
FIG. 3.

Phase diagram and volume per particle (volume profile (, )) for the cell model (top), the 3S3W model (center), and the one-dimensional model (bottom). The temperature and pressure are scaled such that the liquid gas critical point is at = 1 = in all three models. The LL-CP is at = 0.061 and = 4.22 in the cell model, at = 0.048 and = 55.34 in the 3S3W model and at = 0.248 and = 10.12 in the one-dimensional model. In the cell model, the volume at high pressure is dominated by the condition ⩾ 1/.

Image of FIG. 4.
FIG. 4.

Regions of the density anomaly (left) and examples for the dependence () (right) in the cell model (top), the 3S3W model (center), and the one-dimensional model (bottom) for three different pressures. The third pressure value is chosen slightly below the liquid-gas critical point ≲ 1.0.

Image of FIG. 5.
FIG. 5.

Occupation of the three microscopic states D, HB, and G (from left to right) in the cell model (top), the 3S3W model (center), and the one-dimensional model (bottom). In the cell model, , , and = (1 − ) with . In the 3S3W model, the three states correspond to the three states of three neighboring water molecules, that is, dense, cage-like, and gas (see Figure 1 ). In the one-dimensional model, the three microscopic configurations correspond to the three accessible regions of the nearest neighbor potential.

Image of FIG. 6.
FIG. 6.

Sketch of the three-state model. The three microscopic states are characterized by a certain energy, entropy, and volume.

Image of FIG. 7.
FIG. 7.

The phase diagram (a), the volume profile (volume per particle) (b), the region where α() < 0 (c), and examples for () (d) of the three-state model. The liquid-liquid critical point was estimated to = 0.12 and = 2.23.

Image of FIG. 8.
FIG. 8.

Qualitative sketch of the effect of varying parameters in the three-state model on the position and slope of the HDL-LDL line. In , > , and ( )/( ) is small. In we have > , and in ( )/( ) is large.

Image of FIG. 9.
FIG. 9.

Examples for different scenarios in the three-state model. Solid lines are phase transitions and dashed lines represent the spinodals. (a) The LLCP scenario is obtained with the standard values (see Table I ). (b) In the SF scenario, has changed to = 1.2 ≳ = 1. (c) In the CPF scenario, the volume of the dense state has been changed to = 0.75.

Tables

Generic image for table
Table I.

Influence of different parameters on the phase diagram. For each parameter, the standard value and the influence of an increase of this parameter (when all other parameters assume their standard values) on the phase diagram is specified. slope is the slope of the liquid-liquid transition line, and ( and ) are temperature and pressure of the liquid-liquid (liquid-gas) critical point, which can increase (↑), decrease (↓) or not change at all (-) when the parameter is increased. and denote the size of the coexistence region, that is, the size of the region in the --plane in which two phases coexist. The size of this region can also increase or decrease with increase of a parameter.

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/content/aip/journal/jcp/138/23/10.1063/1.4810875
2013-06-20
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Common features of simple water models
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/23/10.1063/1.4810875
10.1063/1.4810875
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