Table 1. Solvation Energies Calculated for Acetic Acid, Formic Acid, Formaldehyde, and Water in P(MMA-co-EA) and P(MMA-co-nBA) (All Values in kJ/mol).
P(MMA-co-EA) |
P(MMA-co-nBA) |
|||||
---|---|---|---|---|---|---|
VOC | Coulombic | van der Waals | total | Coulombic | van der Waals | total |
acetic acid | –18.25 ± 0.15 | –17.89 ± 0.32 | –36.14 | –17.91 ± 0.25 | –17.95 ± 0.38 | –35.86 |
formic acid | –20.95 ± 0.45 | –12.01 ± 0.19 | –32.96 | –20.91 ± 0.07 | –11.92 ± 0.27 | –32.83 |
formaldehyde | –7.69 ± 0.17 | –6.46 ± 0.16 | –14.15 | –6.63 ± 0.12 | –5.75 ± 0.12 | –12.38 |
water | –22.73 ± 0.55 | 0.80 ± 0.18 | –21.93 | –22.06 ± 0.33 | 2.01 ± 0.24 | –20.05 |