Table 3. Density ρsim (kg·m–3) of Liquid Sulfolane Estimated by all Force Fields at Temperature T = 303 K and Pressure p = 1 bara.
force field | ρsimb | Δρ (%) |
---|---|---|
force field of ref (2) | 1297.15 ± 1.8 | 2.71 |
OPLS | 1250.00 ± 0.3 | –1.02 |
this work | 1292.28 ± 0.4 | 2.33 |
literature | 1262,53 1262.329 | |
1261.9,54 1260.455 | ||
1260.4,56 1260.8057 |
Experimental density at the same state point is ρexp = 1262.9 kg·m–3 (ref (52)).
The expanded uncertainty (U) is reported at 95% level of confidence.