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Parameters for carbon-carbon, carbon-water, and water-water interactions are chosen according to Guo et al. [40] and Walther et al. [41]
| Carbon-carbon interactions | |
|---|---|
 |
47890 kJ·mol-1·nm-2 |
 |
562.2 kJ·mol-1 |
 |
25.12 kJ·mol-1 |
| ϵCC | 0.4396 kJ·mol-1 |
| σCC | 3.851 Å |
| Carbon-oxygen interactions | |
| ϵCO | 0.3126 kJ·mol-1 |
| σCO | 3.19 Å |
| Oxygen-oxygen interactions | |
| ϵOO | 0.6502 kJ·mol-1 |
| σOO | 3.166 Å |
| Oxygen-hydrogen interactions | |
| qO | -0.82e |
| qH | 0.41 e |
