Table 4. Fitting Parameters for eq 7 for H2 and O2 Self-Diffusivities in Aqueous NaOH and KOH Solutionsa.
| a0 | a1 | a2 | a3 | a4 | |
|---|---|---|---|---|---|
| H2–KOH (expt) | 0.4066 | –0.5903 | 0.4748 | –0.1421 | 2.288 |
| O2–KOH (expt) | 0.2625 | –0.5124 | 0.4345 | –0.1278 | 2.201 |
| H2–KOH (MD) | 3.844 | –5.006 | 3.686 | –1.511 | 1.606 |
| O2–KOH (MD) | 1.511 | –2.092 | 2.483 | –1.743 | 1.701 |
| H2–NaOH (MD) | 3.344 | –5.725 | 4.649 | –2.103 | 1.648 |
| O2–NaOH (MD) | 1.313 | –2.105 | 1.604 | –0.7482 | 1.743 |
a
The values for a0 (in units of 10–11 m2/s), a1 (in units of 10–12 m2/s (L/mol)), a2 (in units of 10–13 m2/s (L/mol)2), a3 (in units of 10–14 m2/s (L/mol)3), and a4 (in units of 10–2 K–1) are shown for both the MD simulations obtained in this work (range of validity: 0-8 mol/L, 298-353 K), and the experimental work of Tham et al. (at 298, 333, and 353 K) for H2 and O2 diffusion coefficient 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 Vrabec H2 model, and the Madrid-Transport Na+, and K+ models is used for the MD simulations.