Table 2. Volume Fraction of Adsorption Sites More Stable than Eads = −8 kJ mol–1 in UiO-66.
force field | volume fraction |
---|---|
Dreiding-UFF/TraPPE | 10.9% |
UFF/TraPPE | 11.8% |
MM3-MBIS | 11.5% |
SAPTFF | 14.3% |
MEDFF | 12.9% |
force field | volume fraction |
---|---|
Dreiding-UFF/TraPPE | 10.9% |
UFF/TraPPE | 11.8% |
MM3-MBIS | 11.5% |
SAPTFF | 14.3% |
MEDFF | 12.9% |