Table 3.
Bulk properties of liquid PFOB. The references for each experimental bulk property are Riess et al. [33] and Andre et al. [34] for density (ρ); Riess et al. [33], Gregor et al. [35], Faithful et al. [36] for heat of vaporization (ΔvapH), Song et al. [57] for the solvation free energy of CF4 in liquid n-hexane (ΔsolvG).
| Property | Experimental value | Atomistic simulation result |
Coarse-grained simulation result |
|---|---|---|---|
| ρ (kg L−1) | 1.925 ± 0.007 | 1.891 ± 0.001 | 1.954 ± 0.001 |
| ΔvapH (kJ mol−1) | 43 ± 1 | 41.1 ± 0.3 | 44.660 ± 0.007 |
| ΔsolvG (kJ mol−1) | 2.056 | 2.00 ± 0.02 | -- |