How to quantify structural anomalies in fluids?

被引：29

作者：

Fomin, Yu. D. ^{[1
,2
]}

Ryzhov, V. N. ^{[1
,2
]}

Klumov, B. A. ^{[3
]}

Tsiok, E. N. ^{[1
]}

机构：

[1] Russian Acad Sci, Inst High Pressure Phys, Troitsk 142190, Moscow Region, Russia

[2] Moscow Inst Phys & Technol, Moscow 141700, Russia

[3] Russian Acad Sci, Inst High Temp, Moscow 125412, Russia

来源：

JOURNAL OF CHEMICAL PHYSICS | 2014年 / 141卷 / 03期

基金：

俄罗斯科学基金会; 俄罗斯基础研究基金会;

关键词：

BOND-ORIENTATIONAL ORDER; LENNARD-JONES SYSTEM; SPHERE PACKINGS; CRYSTAL NUCLEATION; PHASE-TRANSITIONS; NEAREST NEIGHBORS; CORE; LIQUIDS; ENTROPY; WATER;

D O I：

10.1063/1.4890211

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页数：6

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