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Compressing or cooling a fluid typically enhances its static interparticlecorrelations. However, there are notable exceptions. Isothermal compression canreduce the translational order of fluids that exhibit anomalous waterliketrends in their thermodynamic and transport properties, while isochoric cooling(or strengthening of attractive interactions) can have a similar effect onfluids of particles with short-range attractions. Recent simulation studies byYan et al. [Phys. Rev. E 76, 051201 (2007)] on the former type of system andKrekelberg et al. [J. Chem. Phys. 127, 044502 (2007)] on the latter provideexamples where such structural anomalies can be related to specific changes insecond and more distant coordination shells of the radial distributionfunction. Here, we confirm the generality of this microscopic picture throughanalysis, via molecular simulation and integral equation theory, ofcoordination shell contributions to the two-body excess entropy for severalrelated model fluids which incorporate different levels of molecularresolution. The results suggest that integral equation theory can be aneffective and computationally inexpensive first-pass tool for assessing, basedon the pair potential alone, whether new model systems are good candidates forexhibiting structural (and hence thermodynamic and transport) anomalies.

Structural anomalies of fluids: Origins in second and higher coordination shells