Table 8. Densities of Water (ρH2O), Chemical Potentials of Water (μH2O – μH2O0), Excess Chemical Potentials of Hydrogen at Infinite Dilution in Liquid Water (μH2), and the Solubilities of Hydrogen in Liquid Water, Obtained from Simulations in the CFCNPT Ensemble73,76,a.
| T (K) | P (bar) | ρH2O (kg/m3) | (μH2O – μH2O0) (kJ/mol) | μH2ex (kJ/mol) | xH2/10–3 |
|---|---|---|---|---|---|
| 272.4* | 100 | 1009.8(5) | –34.5(1) | 9.18(3) | 1.44(2) |
| 272.4 | 300 | 1020.3(6) | –34.10(5) | 9.58(5) | 4.0(1) |
| 272.4 | 500 | 1029.8(5) | –33.8(1) | 10.01(4) | 6.3(1) |
| 272.4 | 750 | 1040.7(4) | –33.28(5) | 10.46(3) | 8.9(1) |
| 272.4 | 1000 | 1051.5(5) | –32.89(4) | 10.97(5) | 11.2(3) |
| 270.79* | 300 | 1021.2(5) | –34.1(1) | 9.56(4) | 4.01(6) |
| 270.79 | 500 | 1030.2(4) | –33.84(8) | 9.93(4) | 6.4(1) |
| 270.79 | 750 | 1041.8(3) | –33.37(5) | 10.45(4) | 8.8(2) |
| 270.79 | 1000 | 1052.5(3) | –32.85(7) | 10.96(3) | 11.0(2) |
| 269.06* | 500 | 1031.9(5) | –33.84(7) | 9.90(4) | 6.3(1) |
| 269.06 | 750 | 1042.9(4) | –33.4(1) | 10.38(4) | 8.9(1) |
| 269.06 | 1000 | 1053.6(1) | –32.96(6) | 10.90(3) | 11.0(1) |
| 266.73* | 750 | 1045.0(4) | –33.47(8) | 10.35(6) | 8.7(3) |
| 266.73 | 1000 | 1055.1(6) | –33.1(1) | 10.80(4) | 11.2(2) |
| 264.21* | 1000 | 1056.9(3) | –33.15(6) | 10.76(4) | 11.0(2) |
a
Water was simulated using the TIP3P force field, and a fractional molecule of hydrogen using the Marx force field99 was added to the system. Stars indicate melting temperatures and the corresponding melting pressures for ice. xH2 is the mole fraction of hydrogen in liquid water. Numbers in brackets indicate uncertainties in the last digit (95% confidence interval).