Table 8. Like-Group Parameter Values for Use within the SAFT-γ Mie Group-Contribution Approacha.
| k | group k | vk | Sk | λkkr | λkka | σkk/Å | (ϵkk/kB)/K | Nst,k | nk,H | nk,e1 | nk,e2 |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1 | CH3 | 1 | 0.57255 | 15.050 | 6.0000 | 4.0773 | 256.77 | ||||
| 2 | CH2 | 1 | 0.22932 | 19.871 | 6.0000 | 4.8801 | 473.39 | ||||
| 3 | CH | 1 | 0.072100 | 8.0000 | 6.0000 | 5.2950 | 95.621 | ||||
| 4 | CH2= | 1 | 0.44890 | 20.271 | 6.0000 | 4.3175 | 300.90 | ||||
| 5 | CH= | 1 | 0.20037 | 15.974 | 6.0000 | 4.7488 | 952.54 | ||||
| 6 | cCH2 | 1 | 0.24751 | 20.386 | 6.0000 | 4.7852 | 477.36 | ||||
| 7* | CH2OH | 2 | 0.58538 | 22.699 | 6.0000 | 3.4054 | 407.22 | 2 | 1 | 2 | 0 |
| 8* | CHOH | 1 | 0.37926 | 18.185 | 6.0000 | 4.5381 | 599.66 | 2 | 1 | 2 | 0 |
| 9 | COO | 1 | 0.65264 | 31.189 | 6.0000 | 3.9939 | 868.92 | 1 | 0 | 2 | 0 |
| 10 | CH3COCH3 | 3 | 0.72135 | 17.433 | 6.0000 | 3.5981 | 286.02 | 3 | 1 | 1 | 1 |
| 11 | H2O | 1 | 1.0000 | 17.020 | 6.0000 | 3.0063 | 266.68 | 2 | 2 | 2 | 0 |
a
vk, Sk, and σkk are the number of segments in group k, the segment shape factor, and the segment diameter, respectively; λkkr and λkk are the repulsive and attractive exponents, and ϵkk is the dispersive energy of the Mie potential characterizing the interaction of two k groups; Nst,k is the number of association site types on group k, and nk,H, nk,e1, and nk,e2 are the numbers of association sites of types H, e1, and e2, respectively. Rows marked with an asterisk contain parameter values introduced in our current work. The parameter values for groups without an asterisk are taken directly from Dufal et al.(54)