Table 3. Calculated Parameters of MD Simulation (Blends and Forcite Modules).
| calculation parameter | PEG hydrogel | PPG hydrogel | |||
|---|---|---|---|---|---|
| blend module analysis | base | PEG-pol | PEG-pol | PPG-pol | PPG-pol |
| screen | H2O | NaCl | H2O | NaCl | |
| energies | PEG-pol_H2O | PEG-pol_Nacl | PPG-pol_H2O | PPG-pol_Nacl | |
| chi (298 K) | –458.94 | –770.19 | –397.37 | –720.28 | |
| Emix (298 K) | –271.78 | –456.10 | –235.32 | –426.54 | |
| Ebb avg (298 K) | 70.03 | 70.03 | 56.92 | 56.92 | |
| Ebs avg (298 K) | –10.72 | –58.73 | –10.64 | –60.46 | |
| Ess avg (298 K) | –2.34 | –52.18 | –2.36 | –52.07 | |
| forcite module analysis | structure | PEG-pol (−1 1 1) | PPG-pol (−1 1 1) | ||
| cohesive energy density | 6.58 × 108 | 6.32 × 108 | |||
| solubility parameter | 25.65 | 25.14 | |||
| interpotential energy | –1310.68 | –1316.45 | |||
| inter van der Waals energy | 261.28 | 239.50 | |||