The shear viscosity, the diffusion coefficient and the mass density for n-eicosane samples in the liquid state simulated with different force fields at T = 450 K. The errors are calculated as standard errors of the mean over three independent MD trajectories.
| Force field | η, mPa s | D, 10−5 cm2 s−1 | ρ, kg m−3 |
|---|---|---|---|
| GAFF | 0.42 ± 0.04 | 2.9 ± 0.2 | 592.3 ± 0.1 |
| GAFF2 | 0.59 ± 0.01 | 2.1 ± 0.1 | 633.5 ± 0.1 |
| OPLS-AA | 0.83 ± 0.07 | 1.6 ± 0.1 | 668.2 ± 0.1 |
| L-OPLS-AA | 0.64 ± 0.08 | 2.2 ± 0.2 | 656.4 ± 0.1 |
| CHARMM36 | 0.60 ± 0.04 | 2.1 ± 0.2 | 658.1 ± 0.1 |
| GROMOS | 0.51 ± 0.01 | 2.5 ± 0.1 | 700.9 ± 0.1 |
| NERD | 0.32 ± 0.01 | 3.6 ± 0.1 | 661.0 ± 0.1 |
| OPLS-UA | 0.79 ± 0.02 | 1.8 ± 0.1 | 753.1 ± 0.1 |
| PYS | 0.53 ± 0.01 | 2.6 ± 0.1 | 698.8 ± 0.1 |
| TraPPE | 0.45 ± 0.04 | 2.9 ± 0.1 | 693.7 ± 0.1 |
| Experiment | 0.594 (T = 453 K)84 | 2.2 (T = 443 K)85 | 696.0 (T = 440 K)67 |