Table 4.
Properties of water calculated using several polarizable models and compared to experimental measurements. Liquid bulk properties are measured at 298 K, 1 bar; TMD and Tm are measured at 1 bar, and Tc is determined for the critical pressure of the model. Numbers in parentheses indicate the statistical error in terms of the least significant digit, where available. AMOEBA and iAMOEBA properties were calculated in this work. SWM4-DP and SWM6 properties are from Reference 103, except for the melting point37 and critical point104 of SWM4-DP. TTM3-F properties are from References 44,105,106. GCPM properties are from References 107,108. BK3 properties are from Reference 107.
| Property | Experiment | AMOEBA | SWM4-NDP | TTM3-F | GCPM | SWM6 | BK3 | iAMOEBA |
|---|---|---|---|---|---|---|---|---|
| ρ / g cm−3 | 0.997 | 1.000 | 0.994 (2) | 0.994 | 1.007 | 0.996 (2) | 0.9974 (2) | 0.997 |
| ΔHvap / kcal mol−1 | 10.52 | 10.48 | 10.44 | 11.4 | 11.30 | 10.52 | 10.94 | 10.94 |
| α / 10−4 K−1 | 2.56 | 1.9 (6) | 4.2 | 3.01 (8) | 2.5 (1) | |||
| κT / 10−6 bar−1 | 45.3 | 66 (1) | 44.4 (7) | 41.1 (4) | ||||
| Cp / cal mol−1 K−1 | 18.0 | 21.3 (5) | 22.5 | 22.0 (2) | 18.0 (2) | |||
| ε(0) | 78.5 | 81.4 (14) | 78.0 (14) | 67.7 | 84 | 78.1 (28) | 79 (3) | 80.7 (11) |
| D0 / 10−5 cm2 s−1 | −10.68 | 2.0 | 2.85 (28) | 2.37 | 2.26 | 2.14 (19) | 2.28 (4) | 2.54 (2) |
| η / mPa s | 0.896 | 1.08 (5) | 0.66 (9) | 0.87 (12) | 0.95 (1) | 0.85 (2) | ||
| TMD / K | 277 | 292 (2) | < 220 | 255 | 235 | 275 (3) | 277 (1) | |
| Tm / K | 273.15 | < 120 | 248 (2) | 250 (3) | 261 (2) | |||
| Tc / K | 647.1 | 581 (2) | 576 | 642 | 629 (5) | 622 |