Lennard-Jones parameters applied in this work.
| Species | Symbol | Charge (e) | D 0 (kcal mol−1) | σ 0 (Å) |
|---|---|---|---|---|
| Hydroxyl hydrogen | Ho | 0.425 | ||
| Hydroxyl oxygen | Oh | −0.95 | 0.1554 | 3.1655 |
| Bridging oxygen | Os | −1.05 | 0.1554 | 3.1655 |
| Bridging oxygen with octahedral substitution | Obos | −1.1808 | 0.1554 | 3.1655 |
| Bridging oxygen with tetrahedral substitution | Obts | −1.1688 | 0.1554 | 3.1655 |
| Bridging oxygen with double substitution | Obss | −1.2996 | 0.1554 | 3.1655 |
| Hydroxyl oxygen with substitution | Ohs | −1.0808 | 0.1554 | 3.1655 |
| Tetrahedral silicon | St | 2.1 | 1.8405 × 10−6 | 3.3020 |
| Octahedral aluminum | Ao | 1.575 | 1.3298 × 10−6 | 4.2712 |
| Tetrahedral aluminum | At | 1.575 | 1.8405 × 10−6 | 3.3020 |
| Octahedral magnesium | Mgo | 1.36 | 9.0298 × 10−7 | 5.2643 |
| Sodium ion | Na | 1 | 0.1301 | 2.3500 |
| Ammonium N | N | −0.68 | 0.1670 | 3.5012 |
| Methyl carbon–CH3 | C3 | (−0.3, 0.12) | 0.0390 | 3.8754 |
| Organic hydrogen | H | 0.1 | 0.0380 | 2.4500 |
| Alkyl carbon–CH2 | C2 | (−0.2, 0.22) | 0.0390 | 3.8754 |
| Bromide | Br | −1 | 0.09 | 4.6238 |