Table 10. Group–Group Association Energies and Bonding Volume Parameter Values for Use within the SAFT-γ Mie Group-Contribution Approacha.
| k | l | group k | site a of group k | group l | site b of group l | (ϵkl,abHB/kB)/K | Kkl,ab/Å3 |
|---|---|---|---|---|---|---|---|
| 7* | 7 | CH2OH | H | CH2OH | e1 | 2097.9 | 62.309 |
| 7* | 8 | CH2OH | H | CHOH | e1 | 2500.0 | 10.444 |
| 7* | 8 | CH2OH | e1 | CHOH | H | 1464.1 | 591.55 |
| 7* | 10 | CH2OH | H | CH3COCH3 | e1 | 1844.8 | 991.95 |
| 7* | 10 | CH2OH | e1 | CH3COCH3 | H | 686.93 | 585.99 |
| 7* | 11 | CH2OH | H | H2O | e1 | 621.28 | 425.00 |
| 7* | 11 | CH2OH | e1 | H2O | H | 2153.2 | 147.40 |
| 8* | 8 | CHOH | H | CHOH | e1 | 2480.6 | 8.4740 |
| 8* | 10 | CHOH | H | CH3COCH3 | e1 | 1186.9 | 731.08 |
| 8* | 10 | CHOH | e1 | CH3COCH3 | H | 1323.1 | 635.37 |
| 8* | 11 | CHOH | H | H2O | e1 | 2289.1 | 63.813 |
| 8* | 11 | CHOH | e1 | H2O | H | 2140.9 | 19.478 |
| 9 | 11 | COO | e1 | H2O | H | 1245.81 | 454.98 |
| 10 | 10 | CH3COCH3 | H | CH3COCH3 | e1 | 980.20 | 2865.2 |
| 10 | 11 | CH3COCH3 | H | H2O | e1 | 1386.8 | 188.83 |
| 10 | 11 | CH3COCH3 | e1 | H2O | H | 1588.7 | 772.77 |
| 10 | 11 | CH3COCH3 | e2 | H2O | H | 417.24 | 1304.3 |
| 11 | 11 | H2O | H | H2O | e1 | 1985.4 | 101.69 |
a
ϵkl,abHB is the association energy of the Mie potential characterizing the interaction of site a of group k and site b of group l, and Kkl,ab is the bonding-volume parameter for such an interaction. Rows marked with an asterisk contain parameter values introduced in our current work, which will be the subject of a future paper. The parameter values for groups without an asterisk are taken directly from Dufal et al.(54)