Table 9.
Self-diffusion Coefficient D0 (10−5 cm2 s−1) of Liquid Alkanes at 25 °C and 1 atm (NPT). DPBC Values are in Parentheses
| Molecule | Expt. | OPLS/2020 | Ref 13 | Ref 14 | |
|---|---|---|---|---|---|
| MD-Cutoff | MD-PME | MD | MD | ||
| pentane | 5.62a, 5.72b | 6.201 (5.671) | 5.990 (5.459) | ||
| hexane | 4.21c, 4.25b | 4.463 (4.033) | 4.323 (3.892) | 3.151 | |
| heptane | 3.10d | 3.218 (2.891) | 3.171 (2.843) | ||
| octane | 2.36d | 2.454 (2.220) | 2.311 (2.077) | ||
| decane | 1.39d, 1.30c | 1.415 (1.281) | 1.279 (1.145) | ||
| dodecane | 0.87d | 0.823 (0.746) | 0.730 (0.653) | 0.529 | |
| pentadecane | 0.46d | 0.440 (0.401) | 0.374 (0.334) | 0.264 | 0.384 |
| hexadecane | 0.39d | 0.357 (0.325) | 0.283 (0.251) | ||
| MSE | 0.107 (−0.118) | −0.007 (−0.232) | |||
| MAE | 0.157 (0.118) | 0.127 (0.232) | |||