Lennard-Jones potential parameters used in the MD simulations.
| ε (kJ mol−1) | σ (nm) | |
|---|---|---|
| Fe3+ | 2.166 | 0.191 |
| Fe2+ | 2.106 | 0.191 |
| Cl− | 1.2889 | 0.3470 |
| O | 0.6502 | 0.3166 |
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