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A listing of the direct comparisons made between simulations and experimental data is provided in Table 7 of ref 10.
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Two recent studies in which a range of solutes were examined and density augmentation correlated to estimates of the relative strength of solute-solvent interactions are refs 15 and 16.
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2, and their data lead to the same conclusion.
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2, and possibly also in ethane, but we have recorded excitation spectra in these systems.
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0011607031
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note
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r ∼ 2.75) typical of liquid solvents, the true density in the first solvation shell of most solutes is in fact larger than the bulk solvent density due to packing effects. The effective local densities determined here are only measured relative to the local density present in a typical liquid situation, which is defined to be the "bulk" density.
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The widths of spectral features also varies in the compressible regime, as illustrated by the multiple sets of anthracene/ethane data shown in Figure 2b. We noted a modest correlation between the measured widths and frequencies in multiple data sets wherein narrower line widths were correlated with lower frequencies (greater augmentation). Although the presence of such a correlation suggests that some uncontrolled factor influences the data in the compressible regime, we were unable to discover what this factor might be. It does not appear to be related to the presence or absence of the macroscopic temperature/density inhomogeneities discussed in section II.
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