Table 9. Densities of Hydrogen (ρH2), Chemical Potentials of Hydrogen (μH2 – μH20), Excess Chemical Potentials of Water at Infinite Dilution in Hydrogen (μH2Oex), and the Solubilities of Water in Compressed Hydrogen, Obtained from Simulations in the CFCNPT Ensemble73,76,a.
| T (K) | P (bar) | ρH2 (kg/m3) | (μH2 – μH20) (kJ/mol) | μH2Oex (kJ/mol) | yH2O/10–6 |
|---|---|---|---|---|---|
| 272.4* | 100 | 8.3776(6) | –13.31(1) | 0.112(5) | 87(5) |
| 272.4 | 300 | 22.396(3) | –10.54(1) | 0.394(9) | 31(1) |
| 272.4 | 500 | 33.475(2) | –9.10(1) | 0.748(8) | 20.8(5) |
| 272.4 | 750 | 44.391(4) | –7.81(1) | 1.24(1) | 14.6(7) |
| 272.4 | 1000 | 53.080(8) | –6.77(1) | 1.746(7) | 12.1(2) |
| 270.79* | 300 | 22.517(1) | –10.46(1) | 0.400(7) | 27.4(9) |
| 270.79 | 500 | 33.635(3) | –9.02(1) | 0.741(8) | 18.7(8) |
| 270.79 | 750 | 44.584(4) | –7.74(1) | 1.228(9) | 12.9(4) |
| 270.79 | 1000 | 53.283(7) | –6.71(1) | 1.73(1) | 10.7(2) |
| 269.06* | 500 | 33.812(2) | –8.95(1) | 0.73(1) | 16.0(3) |
| 269.06 | 750 | 44.788(2) | –7.67(1) | 1.22(1) | 11.7(4) |
| 269.06 | 1000 | 53.505(3) | –6.65(1) | 1.714(9) | 9.5(5) |
| 266.73* | 750 | 45.072(5) | –7.58(1) | 1.195(5) | 10.1(3) |
| 266.73 | 1000 | 53.808(3) | –6.56(1) | 1.70(2) | 8.1(3) |
| 264.21* | 1000 | 54.141(6) | –6.47(1) | 1.671(5) | 6.8(2) |
a
Hydrogen was defined using the Marx force field,99 and a fractional molecule of water using the TIP3P force field100 was added to the system. Stars indicate melting temperatures and the corresponding melting pressures for ice. yH2O is the mole fraction of water in the gas phase. Numbers in brackets indicate uncertainties in the last digit (95% confidence interval).