Table 2 AIMD determined distances between the cation pairs with the corresponding PMF energies
From: A hybrid calorimetry-simulation model of mixing enthalpy for molten salt
Potential energy | Cation pair | MIVM+AIMD | MIVM+Calorimetry+AIMD | ||
|---|---|---|---|---|---|
Distance (Å) | PMF (kJ/mol) | Distance (Å) | Revised PMF (kJ/mol) | ||
ε11 | La–La | 5.05 | −5.98 | 5.05 | −5.98 |
ε22 | Li–K K–Li | 4.15 | −5.85 | 4.55 | −3.92 |
ε12(1) | La–Li | 4.13 | −6.04 | 4.33 | −5.47 |
ε12(2) | La–K | 4.83 | −7.36 | 4.88 | −7.36 |
ε12(3) ε21 | 0.58(La-Li) + 0.42(La-K) 0.58(Li-La) + 0.42(K-La) | 4.42 | −6.59 | 4.56 | −6.26 |
