Table 2. Calculated Densities from 10 ns NPT Simulation and Experimental Valuesa.
| density (kg/m3) |
|||
|---|---|---|---|
| concn (M) | computed | experimental | error (%) |
| 0.1 | 995.65 ± 0.02 | 996 ± 1 | 0.04 |
| 0.5 | 991.30 ± 0.02 | 992 ± 1 | 0.07 |
| 1.0 | 985.59 ± 0.03 | 987 ± 1 | 0.1 |
| 1.5 | 976.32 ± 0.24 | 982 ± 1 | 0.6 |
| 2.0 | 968.06 ± 0.67 | 976 ± 1 | 0.8 |
| 2.5 | 957.95 ± 0.85 | 970 ± 1 | 1.3 |
| 2.8 | 952.16 ± 0.88b | 967 ± 1 | 1.6 |
a
The experimental densities were measured for 0.1, 0.5, 1.0, 2.0, and 2.8 M and linearly interpolated for the intermediate concentrations (i.e., 1.5 and 2.5 M).
b
Using the CM5 atomic charges, we obtained a value of 949.26 ± 0.09 (kg/m3).