How to quantify structural anomalies in fluids?
YD Fomin and VN Ryzhov and BA Klumov and EN Tsiok, JOURNAL OF CHEMICAL PHYSICS, 141, 034508 (2014).
Some fluids are known to behave anomalously. The so-called structural anomaly which means that the fluid becomes less structures under isothermal compression is among the most frequently discussed ones. Several methods for quantifying the degree of structural order are described in the literature and are used for calculating the region of structural anomaly. It is generally thought that all of the structural order determinations yield qualitatively identical results. However, no explicit comparison was made. This paper presents such a comparison for the first time. The results of some definitions are shown to contradict the intuitive notion of a fluid. On the basis of this comparison, we show that the region of structural anomaly can be most reliably determined from the behavior of the excess entropy. (C) 2014 AIP Publishing LLC.
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