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Two-dimensional core-softened model with water like properties: Monte Carlo and integral equation study
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10.1063/1.4827862
/content/aip/journal/jcp/139/16/10.1063/1.4827862
http://aip.metastore.ingenta.com/content/aip/journal/jcp/139/16/10.1063/1.4827862

Figures

Image of FIG. 1.
FIG. 1.

The core-softened potential () (solid line), the LJ contribution (long dashed line), and the Gaussian part (dashed line).

Image of FIG. 2.
FIG. 2.

(a) Temperature dependence of the density for different isobars for high density liquid. Results are for pressures 0.25, 0.5, 0.75, 1.0, 1.25, 1.5, 2.0, and 3.0 from bottom up. Lines are plotted as guide for the eye. (b) Temperature dependence of the density for different isobars. Results are for pressures 0.25 (red solid line), 0.5 (green long dashed line), 0.6 (blue dashed line), 0.75 (pink dotted line), and 1.0 (orange dashed-dotted line). Lines are plotted as guide for the eye. Black points are maximum densities. (c) The density jumps along isobars for reduced pressure 1.0 (red solid line) and 0.75 (green dashed line).

Image of FIG. 3.
FIG. 3.

Snapshots of the system for: (a) * = 1.0, * = 0.55; (b) * = 1.0, * = 0.575; (c) * = 0.75, * = 0.425, and (d) * = 1.0, * = 0.475.

Image of FIG. 4.
FIG. 4.

Temperature dependence of the isothermal compressibility for different isobars. Results are for pressures 0.25 (red solid line), 0.5 (green long dashed line), 0.6 (blue dashed line), 0.75 (pink dotted line), and 1.0 (orange dashed-dotted line). Lines are plotted as guide for the eye.

Image of FIG. 5.
FIG. 5.

Temperature dependence of the thermal expansion coefficient for different isobars. Results are for pressures 0.25 (red solid line), 0.5 (green long dashed line), 0.6 (blue dashed line), 0.75 (pink dotted line), and 1.0 (orange dashed-dotted line). Lines are plotted as guide for the eye.

Image of FIG. 6.
FIG. 6.

Temperature dependence of the heat capacity for different isobars. Results are for pressures 0.25 (red solid line), 0.5 (green long dashed line), 0.6 (blue dashed line), 0.75 (pink dotted line), and 1.0 (orange dashed-dotted line). Lines are plotted as guide for the eye.

Image of FIG. 7.
FIG. 7.

(a) p-V isotherms in region of the liquid-gas critical point for * = 1.05 (red), for * = 1.08 (blue), and * = 1.10 (green). (b) p-V isotherms in region of the liquid-liquid critical point for * = 0.62 (red), * = 0.63 (green), and for * = 0.64 (blue).

Image of FIG. 8.
FIG. 8.

The pair distribution functions from MC simulations (symbols) for * = 1.1 and ρ* = 0.5 and from IET (a) PY (blue dashed line) and HNC (green long dashed line); (b) SMSA (blue dashed line) and KH (green long dashed line).

Image of FIG. 9.
FIG. 9.

The pair distribution functions from MC simulations and IET at * = 1.1 and ρ* = 0.7. Legend same as in Figure 8 .

Image of FIG. 10.
FIG. 10.

The pair distribution functions from MC simulations (symbols) for * = 0.6 and ρ* = 0.6 and from IET SMSA (blue dashed line), KH (green long dashed line), and HNC (pink dotted line).

Image of FIG. 11.
FIG. 11.

The pair distribution functions from MC simulations and IET at * = 0.6 and ρ* = 0.65. Legend same as in Figure 10 .

Tables

Generic image for table
Table I.

The comparison of pressure for different IET closures with Monte Carlo calculations.

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/content/aip/journal/jcp/139/16/10.1063/1.4827862
2013-10-31
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Two-dimensional core-softened model with water like properties: Monte Carlo and integral equation study
http://aip.metastore.ingenta.com/content/aip/journal/jcp/139/16/10.1063/1.4827862
10.1063/1.4827862
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