Table 3. Mean Values of Order Parameters for Water Molecules Respectively in the Bulk and in the Hydrophobic Part of the n-Propanol Hydration Shell at 298 K, Together with Their Relative Change from Bulk to Shell (the Half-Width of the Student 95% Confidence Interval Calculated on Three Blocks Is Given in Parentheses)a.
| bulk | shell | relative change (%) | |
|---|---|---|---|
| asphericity η | 1.6624 (0.0014) | 1.6639 (0.0021) | +0.09 (0.07) |
| density ρ (Å–3) | 0.03372 (0.00001) | 0.03300 (0.00001) | –2.2 (0.2) |
| q | 0.6686 (0.0023) | 0.6489 (0.0023) | –2.94 (0.46) |
| Sk | 0.99900 (0.00001) | 0.99872 (0.00001) | –0.003 (0.001) |
| LSI (Å2) | 0.0382 (0.0004) | 0.0537 (0.001) | +40.8 (1.0) |
| E (V Å–1) | 1.8290 (0.0014) | 1.8185 (0.0050) | –0.6 (0.1) |
a
The same comparison at 260 K is provided in the Supporting Information (Table S4).