Table 1. SAFT-γ Mie Interaction Parameters of the Groups Considered in Our Current Work (Excluding Association)a.
| Group k | νk* | Sk | σkk/Å | σBornkk/Å | λrkk | (εkk/kB)/K | NST,k | nk,H | nk,e1 | nk,e2 | ref |
|---|---|---|---|---|---|---|---|---|---|---|---|
| H2O | 1 | 1.0000 | 3.0063 | 17.020 | 266.68 | 2 | 2 | 2 | (43,44) | ||
| COOH | 1 | 0.55593 | 4.3331 | 8.0000 | 405.78 | 3 | 1 | 2 | 2 | (42) | |
| NH2 | 1 | 0.79675 | 3.2477 | 10.254 | 284.78 | 2 | 2 | 1 | (75) | ||
| CH3 | 1 | 0.57255 | 4.0772 | 15.050 | 256.77 | (41) | |||||
| CH2 | 1 | 0.22932 | 4.8801 | 19.871 | 473.39 | (41) | |||||
| CH | 1 | 0.072100 | 5.2950 | 8.0000 | 95.621 | (42) | |||||
| CH2OH | 2 | 0.58538 | 3.4054 | 22.699 | 407.22 | 2 | 1 | 2 | (76) | ||
| CHOH | 2 | 0.18963 | 4.5381 | 18.185 | 599.66 | 2 | 1 | 2 | (48) | ||
| CONH | 2 | 0.73764 | 2.9482 | 29.839 | 156.12 | 2 | 1 | 2 | * | ||
| COO– | 1 | 0.55593 | 4.3331 | 4.6364 | 8.0000 | 21.264 | 1 | 4 | (52) | ||
| NH3+ | 1 | 0.79675 | 3.2477 | 3.4750 | 10.254 | 48.300 | 1 | 3 | (47) | ||
| H3O+ | 1 | 1.0000 | 3.0063 | 3.0063 | 17.020 | 68.190 | 1 | 3 | (65) | ||
| OH– | 1 | 1.0000 | 2.4600 | 3.0063 | 17.020 | 170.24 | 1 | 3 | (65) | ||
| Na+ | 1 | 1.0000 | 2.3200 | 3.3600 | 12.000 | 31.711 | (65) | ||||
| Cl– | 1 | 1.0000 | 3.3400 | 3.8740 | 12.000 | 113.77 | (65) |
a
The attractive range of the Mie potential is λakk = 6 for all groups here. The asterisk indicates that the CONH group are characterized in the current work.