Critical temperature, density, and pressure for TraPPE–UA n-decane obtained by different sets of GEMC simulations. SP denotes use of a shifted potential. The 95% confidence intervals are reported for all GEMC data. The recommended experimental values46 are provided for comparison.
| . | Tc . | ρc . | pc . |
|---|---|---|---|
| Method (Nt/rcut) . | [K] . | [kg/m3] . | [kPa] . |
| Ambrose and Tsonopoulos | 617.7 ± 0.6 | 228 ± 5 | 2110 ± 50 |
| 1600/30 Å | 617.8 ± 1.4 | 236 ± 3 | 2300 ± 40 |
| 1600/20 Å | 618.3 ± 1.7 | 236 ± 3 | 2300 ± 60 |
| 1600/14 Å | 619.8 ± 0.7 | 237 ± 2 | 2380 ± 30 |
| 1600/30 Å/SP | 611.3 ± 1.6 | 239 ± 3 | 2280 ± 50 |
| 200/14 Å | 617.9 ± 1.2 | 237 ± 2 | 2300 ± 50 |
| . | Tc . | ρc . | pc . |
|---|---|---|---|
| Method (Nt/rcut) . | [K] . | [kg/m3] . | [kPa] . |
| Ambrose and Tsonopoulos | 617.7 ± 0.6 | 228 ± 5 | 2110 ± 50 |
| 1600/30 Å | 617.8 ± 1.4 | 236 ± 3 | 2300 ± 40 |
| 1600/20 Å | 618.3 ± 1.7 | 236 ± 3 | 2300 ± 60 |
| 1600/14 Å | 619.8 ± 0.7 | 237 ± 2 | 2380 ± 30 |
| 1600/30 Å/SP | 611.3 ± 1.6 | 239 ± 3 | 2280 ± 50 |
| 200/14 Å | 617.9 ± 1.2 | 237 ± 2 | 2300 ± 50 |