Table 1
Non-bonded parameters for the components of our simulation systems.
| Atom key | Remark | ε (kcal/mol) | Rmin/2 (Å) | qi (e) |
|---|---|---|---|---|
| Si | Bulk silicon | −0.6000 | 2.2000 | 1.0800 |
| OSiE | Bulk oxygen | −0.1521 | 1.7700 | −0.5425 |
| OSiH | Hydroxyl surface oxygen | −0.1521 | 1.7700 | −0.5400 |
| HSiO | Hydroxyl surface hydrogen | −0.0460 | 0.2245 | 0.3200 |
| C | Carbon of fluorine chain | −0.0550 | 2.1750 | 0.6020 |
| F | Fluorine of fluorine chain | −0.1350 | 1.6300 | −0.1450 |
| OT | Water oxygen | −0.1521 | 1.7682 | −0.8340 |
| HT | Water hydrogen | −0.0460 | 0.2245 | 0.4170 |
| CM | Middle carbon of decane | −0.0560 | 2.0100 | −0.1800 |
| CE | Ending carbon of decane | −0.0780 | 2.0500 | −0.2710 |
| HM | Middle hydrogen of decane | −0.0350 | 1.3400 | 0.0900 |
| HE | Ending hydrogen of decane | −0.0240 | 1.3400 | 0.0900 |