Table 3.
calculated free energy in kJ/mol to place a single fully interacting water molecule (W54) at various points along the thermally induced exit trajectory from cavity 3 at P = 15 atm.
| point | d(nm) | ∆GMCTI1→0 | ΔGr0 | ΔGsol1→0 | ∆Gmetastable0→1 |
|---|---|---|---|---|---|
| 1 | 0 | 23.6 ± 3.4 | −6.8 | +26.7 ± 0.4 | 9.9±3.8 |
| 2 | 1.57 | 19.3 ± 3.8 | −6.8 | +26.7 ± 0.4 | 14.2 ± 4.2 |
| 3 | 4.76 | −0.4 ± 4.9 | −6.8 | +26.7 ± 0.4 | 33.9 ± 5.3 |
| 4 | 7.25 | −16.3 ± 5.5 | −6.8 | +26.7 ± 0.4 | 49.8 ± 5.9 |
| 5 | 9.69 | 4.7 ± 3.8 | −6.8 | +26.7 ± 0.4 | 28.8 ± 4.2 |
| 6 | 12.12 | 15.5 ± 5.8 | −6.8 | +26.7 ± 0.4 | 18.1 ± 6.2 |