We use Grand Canonical Monte Carlo simulations to examine the efficiency of hydrates in storing hydrogen. In this way, the hydrate lattice is treated as a solid substrate where gas adsorption takes place. Special focus is given to the study of multiple occupancy, namely the presence of more than one gas molecules in the same hydrate cavity. This phenomenon occurs in the case of hydrogen hydrates and may drastically increase their storage capacity. A parametric analysis is also carried out to quantify the correlation between the change in the lattice constant and the storage capacity since small changes in the size of the crystal unit cell may induce significant changes in the storage capacity especially in cases were multiple occupancy occurs.
ASJC Scopus subject areas
- Physics and Astronomy(all)