Table 8. Shear Viscosity η (mPa·s) Estimated by All Force Fields at Temperature T = 303 K, and Pressure p = 1 bara.
| force field | η/mPa·sb | Δη (%) |
|---|---|---|
| force field of ref (2) | not estimable within 25 ns run | not estimable |
| OPLS | 20.47 ± 0.04 | 99.05 |
| this work | 11.43 ± 0.15 | 10.02 |
| literature | 10.228,56 10.0529 | |
| 10.30,53 10.07457 | ||
| 10.401052 |
Experimentally determined value of shear viscosity is 10.284 mPa·s.54
The expanded uncertainty (U) is reported at 95% level of confidence.