Table 5. Fitting Parameters for eq 8 for the H2 and O2 Solubilities (mol/L) in NaOH and KOH Solutiona.
| f0 | f1 | f2 | f3 | f4 | |
|---|---|---|---|---|---|
| H2–KOH (expt) | –1.944 | –3.167 | 9.517 | –5.337 | 8.078 |
| O2–KOH (expt) | –5.712 | 5.854 | 16.961 | –8.993 | 12.494 |
| H2–KOH (MC) | –5.468 | 10.077 | 4.874 | –2.526 | 3.773 |
| O2–KOH (MC) | –5.670 | 8.889 | 13.935 | –7.331 | 10.218 |
| H2–NaOH (MC) | –4.749 | 7.241 | 4.874 | –2.526 | 3.773 |
| O2–NaOH (MC) | –4.093 | 4.057 | 13.935 | –7.331 | 10.218 |
a
The values for f0 (10–1 (L/mol)), f1 (10–4 (L/mol) K–1), f2 (10–3 (mol/L)), f3 (10–5 (mol/L) K–1), and f4 (10–8 (mol/L) K–1) are shown for both the MC simulations obtained in this work (range of validity: 0–8 mol/L, 298–353 K), and the experimental work of Walker et al. (at 298, 333, and 353 K) for H2 and O2 solubilities in KOH solutions (range of validity: 0–14 mol/L). The FF1 OH– model, in combination with the TIP4P/2005 water model, the Bohn O2 model, the Marx H2 model, and the Madrid-Transport Na+ and K+ models, is used for the MC simulations.