Table 3. ZP Values Estimated from the Average EO Mobility of Flexible Bulk-Water Molecules at 0.15 or 0.30 M NaCl Concentration Using Either Full-3D Periodic (P3M) or Slab Correction (P3M-SC) Treatmenta.
| ζ (mV) | 0.10 M | 0.15 M (P3M) | 0.15 M (P3M-SC) | 0.30 M (P3M) | 0.30 M (P3M-SC) | 0.50 M |
|---|---|---|---|---|---|---|
| TIP3P-FB | –9.2 ± 0.7 (+13.2 ± 0.8) | –12.6 ± 0.7 (−5.5 ± 0.6) | +9.1 ± 0.7 (+12.1 ± 0.7) | –5.2 ± 0.6 (+12.0 ± 0.7) | ||
| TIP3Pm | –27.2 ± 1.2 (+30.7 ± 0.9) | –29.0 ± 0.8 (+17.5 ± 1.0) | +2.1 ± 0.7 (+39.9 ± 0.9) | +11.7 ± 0.8 (+29.0 ± 1.0) | ||
| TIP4P-FB | –4.9 ± 1.3 (+26.7 ± 1.3) | –15.9 ± 0.8 (+23.4 ± 1.8) | +53.1 ± 2.6 (+74.8 ± 2.5) | +38.0 ± 1.4 (+94.1 ± 1.9) | ||
| TIP4P-Ew | –11.3 ± 1.6 (+30.0 ± 2.5) | –12.8 ± 1.0 (+20.1 ± 1.5) | +92.1 ± 3.1 (+109.3 ± 3.7) | +83.4 ± 2.6 (+122.5 ± 2.5) | ||
| TIP4P/2005 | –134 ± 2.8 (−72.3 ± 1.1) | –58.3 ± 1.3 (−32.1 ± 1.5) | –118 ± 0.9 (−55.1 ± 1.0) | –31.1 ± 1.6 (−29.6 ± 1.8) | ||
| Exp. | –13.011 | –12.5 ± 0.9† | –5.8 ± 0.7† | –0.511 | ||
a
The ZP values predicted by the rigid models are given in parenthesis. The ZP values are estimated from the EO mobility averaged within 40 and 50 Å from the TiO2 slab center. Water experimental values of dielectric constant and coefficient of viscosity have been used (79 for εr and 8.9 × 10–4 Pa S for η). Experimental ZP values were measured with ELS (private communication, indicated with †) or electroacoustic11 experiments.