Research Article
Application of MD Simulations to Predict Membrane Properties of MOFs
Table 1
Potential parameters used in molecular simulations.
| | Gas | / (K) | () | (e) |
| | CH4 | 148.0 | 3.73 | — | | C (in CO2) | 27.00 | 2.80 | +0.70 | | O (in CO2) | 79.00 | 3.05 | −0.35 | | H2 | 34.2 | 2.96 | — | | He | 10.90 | 2.64 | — | | N (in N2) | 36.4 | 3.318 | −0.40 | | COM (in N2) | 0.0 | 0.0 | +0.80 |
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