Research Article
Molecular Dynamics Study of Hydrogen on Alkali-Earth Metal Cations Exchanged X Zeolites
Table 2
Lennard-Jones interaction parameters.
| Atom type | ε (kJ·mol−1) | (Å) | Reference |
| H | 0.3039 | 2.958 | [15] | Si | 0.1549 | 0.076 | [16] | Al | 0.1607 | 1.140 | [16] | O | 1.397 | 3.040 | [16] | Ca2+ | 0.6492 | 2.98 | [17] | Ba2+ | 1.874 | 3.82 | [17] | Mg2+ | 0.0820 | 3.402 | [18] |
|
|