The crystallization temperature (Tc), the coefficient of volumetric thermal expansion (CTE) measured in the temperature interval 400–450 K, the radius of gyration (Rg), and the end-to-end distance H of n-eicosane chains for different force fields.
| Force field | T c, K | CTE × 10−4, K−1 | R g, nm (T = 250 K) | R g, nm (T = 450 K) | H, nm (T = 250 K) | H, nm (T = 450 K) |
|---|---|---|---|---|---|---|
| GAFF | 330 ± 1 | 17.4 ± 0.1 | 0.75 ± 0.01 | 0.60 ± 0.01 | 2.43 ± 0.01 | 1.70 ± 0.01 |
| GAFF2 | 365 ± 2 | 14.3 ± 0.1 | 0.75 ± 0.01 | 0.62 ± 0.01 | 2.43 ± 0.01 | 1.82 ± 0.01 |
| OPLS-AA | 365 ± 1 | 14.7 ± 0.1 | 0.74 ± 0.01 | 0.62 ± 0.01 | 2.42 ± 0.01 | 1.80 ± 0.01 |
| L-OPLS-AA | 265 ± 3 | 12.3 ± 0.1 | 0.72 ± 0.01 | 0.57 ± 0.01 | 2.29 ± 0.01 | 1.63 ± 0.01 |
| CHARMM36 | 320 ± 1 | 12.4 ± 0.1 | 0.74 ± 0.01 | 0.59 ± 0.01 | 2.39 ± 0.01 | 1.69 ± 0.01 |
| GROMOS | — | 8.5 ± 0.1 | 0.56 ± 0.01 | 0.54 ± 0.01 | 1.59 ± 0.01 | 1.52 ± 0.01 |
| NERD | 270 ± 1 | 11.6 ± 0.1 | 0.74 ± 0.01 | 0.58 ± 0.01 | 2.41 ± 0.01 | 1.64 ± 0.01 |
| OPLS-UA | 310 ± 1 | 7.6 ± 0.1 | 0.73 ± 0.01 | 0.57 ± 0.01 | 2.38 ± 0.01 | 1.63 ± 0.01 |
| PYS | 270 ± 10 | 9.0 ± 0.1 | 0.72 ± 0.01 | 0.55 ± 0.01 | 2.34 ± 0.01 | 1.57 ± 0.01 |
| TraPPE | 280 ± 1 | 9.6 ± 0.1 | 0.74 ± 0.01 | 0.58 ± 0.01 | 2.41 ± 0.01 | 1.65 ± 0.01 |
| Experiment | 310 ref. 4 | 8.8–8.9 ref. 67 and 70 | — | — | 2.43 ref. 76 | — |