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Grand canonical Monte Carlo simulations were performed to study the occupancy of structure I multicomponent gas hydrates by CO 2 /CH 4 , CO 2 /N 2 , and N 2 /CH 4  binary gas mixtures with various compositions at a temperature of 270 K and pressures up to 70 atm. The presence of nitrogen in the gas mixture allows for an increase of both the hydrate framework selectivity to CO 2  and the amount of carbon dioxide encapsulated in hydrate cages, as compared to the CO 2 /CH 4  hydrate. Despite the selectivity to CH 4  molecules demonstrated by N 2 /CH 4  hydrate, nitrogen can compete with methane if the gas mixture contains at least 70% of N 2 .

Molecular Simulations of CO2/CH4, CO2/N2 and N2/CH4 Binary Mixed Hydrates