Table 5.
OPLS/2020 ΔHvap (kcal/mol) for Liquid Alkanes Obtained from MC and MD Simulations at 1 atm
| Molecule | T (°C) | Expt. | MC | MD-Cutoff | MD-PME |
|---|---|---|---|---|---|
| methane | −161.49 | 1.957a | 1.878 | 1.885 | 1.905 |
| ethane | −88.63 | 3.511a | 3.201 | 3.306 | 3.225 |
| propane | −42.07 | 4.487a | 4.244 | 4.150 | 4.209 |
| cyclopropane | −32.8 | 4.799b | 4.716 | 4.723 | 4.757 |
| cyclobutane | 12.5 | 5.781a | 5.609 | 5.492 | 5.707 |
| butane | −0.5 | 5.352c | 5.049 | 4.994 | 5.073 |
| butane | 25 | 5.035c | 4.719 | 4.631 | 4.710 |
| 2-methylpropane | 25 | 4.570c | 4.509 | 4.371 | 4.467 |
| cyclopentane | 25 | 6.818c | 6.350 | 5.901 | 5.970 |
| pentane | 25 | 6.316c | 6.069 | 5.907 | 5.985 |
| 2-methylbutane | 25 | 5.937c | 5.851 | 5.753 | 5.793 |
| 2,2-dimethylpropane | 25 | 5.205c | 5.077 | 5.172 | 5.109 |
| cyclohexane | 25 | 7.861c | 7.520 | 7.450 | 7.519 |
| hexane | 25 | 7.541c | 7.254 | 7.102 | 7.232 |
| 3-methylpentane | 25 | 7.236c | 7.069 | 7.043 | 7.049 |
| 2-methylpentane | 25 | 7.138c | 6.977 | 6.953 | 7.026 |
| 2,3-dimethylbutane | 25 | 6.961c | 6.878 | 6.921 | 6.825 |
| 2,2-dimethylbutane | 25 | 6.618c | 6.482 | 6.611 | 6.459 |
| heptane | 25 | 8.736c | 8.847 | 8.515 | 8.706 |
| cyclooctane | 25 | 10.683d | 10.371 | 10.240 | 9.899 |
| octane | 25 | 9.916c | 9.988 | 9.494 | 9.718 |
| 2,2,4-trimethylpentane | 25 | 8.401c | 8.555 | 8.651 | 8.505 |
| decane | 25 | 12.277c | 12.609 | 11.910 | 12.221 |
| dodecane | 25 | 14.648c | NDe | 14.328 | 14.746 |
| pentadecane | 25 | 18.188d | NDe | 18.024 | 18.625 |
| hexadecane | 25 | 19.431d | NDe | 19.254 | 19.923 |
| MAE (%) | 3.32 | 3.76 | 3.14 | ||
| MAE | 0.202 | 0.257 | 0.224 |