Table 4. TBAff Parameterizations for TBA’s Non-bonded Interactions.
| SPCE/combination
rule 1 |
CHARMM
TIP3P/combination rule 2 |
|||
|---|---|---|---|---|
| C6, nm6 kJ/mol | C12, nm12 kJ/mol | σ, nm | ε, kJ/mol | |
| atoms non-bonded parameters for TBA | ||||
| hydrogen | 0 | 0 | 0 | 0 |
| oxygen | 2.261954E–03 | 1.505529E–06 | 0.2955 | 0.8496 |
| carbon | 2.397081E–03 | 2.053489E–04 | 0.6639 | 0.007 |
| methyl | 9.613802E–03 | 2.664624E–05 | 0.3748 | 0.8672 |
| oxygen non-bonded parameters for TBA | ||||
| carbon–oxygen | 2.1344443E–03 | 1.950104E–07 | 0.3846 | 0.1123 |
| methyl–oxygen | 5.321969E–04 | 1.502845E–06 | 0.3271 | 0.4492 |