流体的结构异常：起源于第二和更高配位壳层
Structural anomalies of fluids: Origins in second and higher coordination shells
摘要：
压缩或冷却流体通常增强其静态粒子间相关性。然而，也有明显的例外。等温压缩可以降低流体的平移顺序，这些流体在其热力学和输运性质中表现出异常的水状趋势，而等容冷却（或加强吸引力相互作用）可以对具有短程吸引力的粒子的流体产生类似的影响。Yan等人[Phys. Rev. E 76，051201（2007）]对前一种类型的系统和Krekelberg等人[J. Chem. Phys. 127，044502（2007）]对后一种类型的系统的最近模拟研究提供了这样的结构异常可以与径向分布函数的第二和更远的配位壳层中的特定变化相关的例子。在这里，我们通过分析，通过分子模拟和积分方程理论，协调壳贡献的两体过剩熵的几个相关的模型流体，其中包括不同水平的分子分辨率确认的一般性，这种微观图片。结果表明，积分方程理论可以是一种有效的和计算成本低廉的第一遍工具，用于评估，仅基于对势，新的模型系统是否是表现出结构（因此热力学和运输）异常的良好候选人。
英文摘要：
Compressing or cooling a fluid typically enhances its static interparticle correlations. However, there are notable exceptions. Isothermal compression can reduce the translational order of fluids that exhibit anomalous waterlike trends in their thermodynamic and transport properties, while isochoric cooling (or strengthening of attractive interactions) can have a similar effect on fluids of particles with short-range attractions. Recent simulation studies by Yan et al. [Phys. Rev. E 76, 051201 (2007)] on the former type of system and Krekelberg et al. [J. Chem. Phys. 127, 044502 (2007)] on the latter provide examples where such structural anomalies can be related to specific changes in second and more distant coordination shells of the radial distribution function. Here, we confirm the generality of this microscopic picture through analysis, via molecular simulation and integral equation theory, of coordination shell contributions to the two-body excess entropy for several related model fluids which incorporate different levels of molecular resolution. The results suggest that integral equation theory can be an effective and computationally inexpensive first-pass tool for assessing, based on the pair potential alone, whether new model systems are good candidates for exhibiting structural (and hence thermodynamic and transport) anomalies.
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