Table 1. Computed Electrical Conductivities (σ in Units of S·m–1) of Aqueous NaCl Solutions from the EH Relations (Eq 3) for Different Molalities (m in Units of molsalt·kgwater–1) and System Sizesa.
| m | nw | ns | ρ | η | σ | σNE | σNE+YH | |
|---|---|---|---|---|---|---|---|---|
| Expt. | 0 | – | – | 997.043 | 0.89 | 0 | – | – |
| Madrid | 0 | 4440 | 0 | 997.3(3) | 0.85(5) | 0 | 0 | 0 |
| Delft | 0 | 1000 | 0 | 997.9(3) | 0.82(1) | 0 | 0 | 0 |
| Expt | 1 | – | – | 1036.21 | 0.97 | 8.48 | – | – |
| Madrid | 1 | 4440 | 80 | 1035.2(5) | 0.97(7) | 7.8(1) | 9.7(2) | 10.6(2) |
| Delft | 1 | 1000 | 18 | 1034.8(1) | 0.929(9) | 8.7(2) | 9.6(1) | 11.2(1) |
| Delft | 1 | 555 | 10 | 1034.9(1) | 0.93(1) | 8.7(2) | 9.6(2) | 11.5(2) |
| Expt. | 2 | – | – | 1072.27 | 1.08 | 14.49 | – | – |
| Madrid | 2 | 4440 | 160 | 1070.3(5) | 1.12(7) | 14.0(1) | 17.3(1) | 18.9(1) |
| Delft | 2 | 1000 | 36 | 1069.9(2) | 1.07(2) | 14.3(5) | 17.3(2) | 19.9(2) |
| Delft | 2 | 555 | 20 | 1070.1(1) | 1.08(2) | 13.8(6) | 16.7(1) | 19.9(1) |
| Expt. | 4 | – | – | 1136.91 | 1.35 | 22.04 | – | – |
| Madrid | 4 | 4440 | 320 | 1135.4(5) | 1.44(10) | 20.1(4) | 27.3(1) | 29.6(1) |
| Delft | 4 | 1000 | 72 | 1134.92(7) | 1.37(3) | 20.4(8) | 27.4(2) | 31.3(2) |
| Delft | 4 | 555 | 40 | 1135.31(9) | 1.32(3) | 21.6(5) | 26.5(2) | 31.4(1) |
| Expt. | 6 | – | – | 1192.88 | 1.75 | 25.03 | – | – |
| Madrid | 6 | 4440 | 480 | 1194.5(5) | 1.79(10) | 22.2(8) | 32.6(01) | 35.2(01) |
| Delft | 6 | 1000 | 108 | 1194.0(2) | 1.69(2) | 23.8(5) | 32.53(7) | 37.04(8) |
| Delft | 6 | 555 | 60 | 1194.0(1) | 1.69(1) | 23.8(6) | 32.2(3) | 37.7(3) |
a
All simulations were performed at 1 bar and 298.15 K, using the Madrid-Transport model. The number of water molecules (nW) and NaCl molecules (ns), the corresponding densities (ρ in units of kg m–3) and viscosities (η in units of mPa·s) are shown for all molalities. Additional electrical conductivities computed using the Nernst–Einstein with (σNE+YH in units of S·m–1) and without (σNE in units of S·m–1) Yeh–Hummer finite-size corrections121,122,124 are reported as well. Numbers in parentheses are the uncertainty in the last digit of the results.