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Entropy, diffusivity, and structural order in liquids with waterlike anomalies
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10.1063/1.2390710
/content/aip/journal/jcp/125/20/10.1063/1.2390710
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/20/10.1063/1.2390710
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Dependence of pair correlation entropy, , and configurational energy, , on density, . The left panel shows results for silica at , 5500, 5000, 4500, and while the right panel shows isotherms for the 2SRP liquid at , 0.109, 0.082, 0.063, 0.045, 0.036, and 0.027 from top to bottom. The units of , , and are , , and for and , , and for the 2SRP system.

Image of FIG. 2.
FIG. 2.

Scaled diffusivity, , of liquid BKS silica: (a) Dependence of , on at different and (b)correlation plot of and . , where , , and are the self-diffusivity, mole fraction, and scaling parameter, respectively, of component (Ref. 40). Part (b) fits data for all but the three lowest density state points using .

Image of FIG. 3.
FIG. 3.

(a) Dependence of translational order parameter, , on for 2SRP liquids along isotherms at values given in Fig. 1. (b) Pair correlation function, , at different for .

Image of FIG. 4.
FIG. 4.

Correlation between the excess entropy and (a) the tetrahedral order parameter, , for silica and (b) the icosahedral order parameter, , for 2SRP liquid. Isotherms are shown in order of increasing from left to right at values given in Fig. 1.

Image of FIG. 5.
FIG. 5.

Correlation of excess entropy, , with configurational energy for (a) silica, (b) 2SRP, and (c) Lennard-Jones (LJ) along different isotherms. Highest and lowest density state points for each isotherm are marked by horizontal and vertical arrows. Isotherms for 2SRP liquid labeled as in Fig. 1.

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/content/aip/journal/jcp/125/20/10.1063/1.2390710
2006-11-22
2014-04-21
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Entropy, diffusivity, and structural order in liquids with waterlike anomalies
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/20/10.1063/1.2390710
10.1063/1.2390710
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