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Ionic melts with waterlike anomalies: Thermodynamic properties of liquid
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10.1063/1.2794766
/content/aip/journal/jcp/127/16/10.1063/1.2794766
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/16/10.1063/1.2794766

Figures

Image of FIG. 1.
FIG. 1.

Pressure-temperature curves for different isochores from for . (a) Data from short runs of . The vertical arrows mark the highest and lowest density isochores and successive isochores differ in density by . (b) Data from long runs of . The error bars on the pressure estimated using block averaging (Ref. 52) from these long runs are of the order of .

Image of FIG. 2.
FIG. 2.

Mean square displacements (MSDs) for different densities along the (a) and (b) isotherms. Note the logarithmic scale along both axes of the plot.

Image of FIG. 3.
FIG. 3.

Pressure temperature curves for specific isochores in the region of the thermodynamic anomaly of : (a) , (b) , (c) , and (d) . The data points are connected by cubic splines and the minima in the plots are marked by arrows.

Image of FIG. 4.
FIG. 4.

Locus of temperature of maximum density (TMD) of shown in (a) temperature-pressure plane and (b) density-temperature plane.

Image of FIG. 5.
FIG. 5.

Pressure as a function of density along different isotherms for , with errors on the pressure of the order of , as discussed in Fig. 1.

Image of FIG. 6.
FIG. 6.

Density dependence of the configurational contribution to the internal energy for different isotherms of . The error bars estimated using block averaging are less than 0.05% for .

Image of FIG. 7.
FIG. 7.

Configurational contribution per particle to the internal energy as a function of for different isochores of . Simulation data are shown by symbols and the solid lines are linear fits to each dataset. For clarity, all data points have been shifted by , where is . Units for are MJ/mole of . Linear fitting parameters have an error of 0.21%–2.3% with the error increasing for decreasing densities.

Image of FIG. 8.
FIG. 8.

Static distributions of tagged particle potential energies (in ) of Be along (a) isochore, (b) isotherm.

Image of FIG. 9.
FIG. 9.

Variation of total pair correlation entropy of with density along different isotherms.

Image of FIG. 10.
FIG. 10.

Density dependence of distinct pair correlation contributions to the excess entropy of : (a) , (b) , and (c) . Isotherm labeling is identical to that shown in Fig. 9.

Image of FIG. 11.
FIG. 11.

Pair correlation entropy vs for various densities. The dashed lines are linear fits to the two high density data sets at 2.8 and .

Image of FIG. 12.
FIG. 12.

Correlation of pair correlation entropy with configurational energy for along different isotherms. Highest and lowest density state points for each isotherm are marked by vertical and horizontal arrows, respectively. Isotherms at 2750 and are shown as lines without any point symbols for clarity.

Tables

Generic image for table
Table I.

TRIM potential parameters for (Refs. 7, 13, and 45).

Generic image for table
Table II.

Test of accuracy of the pair correlation approximation to the thermodynamic excess entropy for . The thermodynamic entropy for , calculated using thermodynamic integration is compared with the corresponding values taken from Ref. 3 and 4 at nine densities along isotherm and five temperatures along the isochore. The starred quantities refer to the values taken from the work of Saika-Voivod et al. (Refs. 3 and 4). is the ideal entropy, as defined in Eq. (4). is the excess entropy defined as . is estimated using Eq. (3). gives the difference between the excess entropy calculated using thermodynamic integration and using the pair correlation approximation. Unit of entropy is .

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/content/aip/journal/jcp/127/16/10.1063/1.2794766
2007-10-23
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Ionic melts with waterlike anomalies: Thermodynamic properties of liquid BeF2
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/16/10.1063/1.2794766
10.1063/1.2794766
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