Waterlike structural and excess entropy anomalies in liquid beryllium fluoride

Agarwal, Manish ; Chakravarty, Charusita (2007) Waterlike structural and excess entropy anomalies in liquid beryllium fluoride Journal of Physical Chemistry B, 111 (46). pp. 13294-13300. ISSN 1520-6106

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Official URL: http://pubs.acs.org/doi/abs/10.1021/jp0753272

Related URL: http://dx.doi.org/10.1021/jp0753272


The relationship between structural order metrics and the excess entropy is studied using the transferable rigid ion model (TRIM) of beryllium fluoride melt, which is known to display waterlike thermodynamic anomalies. The order map for liquid BeF2, plotted between translational and tetrahedral order metrics, shows a structurally anomalous regime, similar to that seen in water and silica melt, corresponding to a band of state points for which average tetrahedral (qtet) and translational (t) order are strongly correlated. The tetrahedral order parameter distributions further substantiate the analogous structural properties of BeF2, SiO2, and H2O. A region of excess entropy anomaly can be defined within which the pair correlation contribution to the excess entropy (S2) shows an anomalous rise with isothermal compression. Within this region of anomalous entropy behavior, qtetand S2 display a strong negative correlation, indicating the connection between the thermodynamic and the structural anomalies. The existence of this region of excess entropy anomaly must play an important role in determining the existence of diffusional and mobility anomalies, given the excess entropy scaling of transport properties observed in many liquids.

Item Type:Article
Source:Copyright of this article belongs to American Chemical Society.
ID Code:75972
Deposited On:23 Jun 2012 14:08
Last Modified:23 Jun 2012 14:08

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