Table 4. Thermodynamic properties of hydrogen-water mixtures and pure hydrogen in the gas phase obtained from CFCMC simulations in the NPT ensemblea.
| T (K) | P (bar) | αP (K–1) | cP (J/(mol K)) | μJT (K/bar) |
|---|---|---|---|---|
| Hydrogen–Water | ||||
| 423.15 | 50 | 0.00262(1) | 37.1(3) | 0.208 (8) |
| 423.15 | 80 | 0.002475(7) | 34.2(2) | 0.062 (4) |
| 423.15 | 100 | 0.002435(8) | 33.36(6) | 0.033 (4) |
| 423.15 | 300 | 0.002172(3) | 31.01(4) | –0.035(1) |
| 423.15 | 500 | 0.002013(4) | 31.05(3) | –0.041(1) |
| 423.15 | 800 | 0.001814(4) | 30.99(4) | –0.045(1) |
| 423.15 | 1000 | 0.001701(3) | 31.01(3) | –0.046(1) |
| 366.48 | 10 | 0.00283(1) | 32.5(2) | 0.36(3) |
| 366.48 | 50 | 0.002713(4) | 30.09(8) | –0.012(3) |
| 366.48 | 80 | 0.002675(5) | 29.9(1) | –0.026(2) |
| 366.48 | 100 | 0.002656(4) | 29.82(1) | –0.029(1) |
| 366.48 | 300 | 0.002459(6) | 30.23(2) | –0.038(1) |
| Pure Hydrogen | ||||
| 423.15 | 50 | 0.002326(2) | 29.37(1) | –0.038(2) |
| 423.15 | 80 | 0.002302(4) | 29.45(1) | –0.040(2) |
| 423.15 | 100 | 0.002287(3) | 29.50(1) | –0.040(2) |
| 423.15 | 300 | 0.002134(2) | 29.94(1) | –0.043(1) |
| 423.15 | 500 | 0.001987(4) | 30.23(2) | –0.046(1) |
| 423.15 | 800 | 0.001802(5) | 30.56(3) | –0.047(1) |
| 423.15 | 1000 | 0.001694(4) | 30.71(2) | –0.047(1) |
| 366.48 | 10 | 0.002719(4) | 29.18(1) | –0.03(1) |
| 366.48 | 50 | 0.002686(2) | 29.35(1) | –0.033(1) |
| 366.48 | 80 | 0.002661(2) | 29.47(1) | –0.033(1) |
| 366.48 | 100 | 0.002641(3) | 29.53(1) | –0.035(1) |
| 366.48 | 300 | 0.002450(4) | 30.10(2) | –0.040(1) |
a
Water was simulated using the TIP3P100 force field, and hydrogen was simulated using the Marx99 force field. The mixture compositions of the water hydrogen mixtures are obtained from VLE simulations using the Marx99 and TIP3P100 force fields,38 and are provided in Table 2. The numbers in brackets indicate uncertainties in the last digit (95% confidence interval).