Monte Carlo Study of sII and sH Argon Hydrates with Multiple Occupancy of Cages

Nikolaos I. Papadimitriou (1) , Ioannis N. Tsimpanogiannis (2) , Aggelos Th. Papaioannou (3) , Athanassios K. Stubos (2)

1 Environmental Research Laboratory
2 Environmental Research Laboratory
3 School of Chemical Engineering

A series of Grand Canonical Monte Carlo simulations are performed to investigate the argon uptake inside sII and sH argon hydrates at 274 K and pressures up to 700 MPa. Our results indicate that the small cavities of the sII argon hydrate, as well as the small and medium cavities of the sH hydrate are singly occupied without the observation of any multiple occupancy. On the other hand, the large cavities of the sII hydrate are found to be doubly occupied, and the large cavities of the sH hydrate are found to be filled with up to five argon molecules. The results from our simulations are in very good agreement with the available experimental data concerning cage occupancies and with similar results from other types of molecular simulations.

Mots clés: Physical Sciences

Nikolaos I. Papadimitriou, Ioannis N. Tsimpanogiannis, Aggelos Th. Papaioannou, Athanassios K. Stubos. Monte Carlo Study of sII and sH Argon Hydrates with Multiple Occupancy of Cages. Molecular Simulation, 2008, 34 (10-15), pp.1311-1320. ⟨10.1080/08927020802101734⟩. ⟨hal-00515033⟩