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Sorption thermodynamics of CO2, CH4, and their mixtures in the ITQ-1 zeolite as revealed by molecular simulations.

Leyssale JM, Papadopoulos GK, Theodorou DN

School of Chemical Engineering, National Technical University of Athens, 9 Heroon Polytechniou Street, Zografou Campus, 15780 Athens, Greece.

The thermodynamic properties and siting of carbon dioxide and methane sorbed in the siliceous form of zeolite MCM-22, ITQ-1, were studied by means of grand canonical Monte Carlo simulation. ITQ-1 comprises two independent pore systems of different geometry. It was found to be CO(2)-selective toward CO(2)/CH(4) gas mixtures, its equilibrium selectivity being distinctly higher in its sinusoidal channel pore system than in the large cavity system over a wide range of pressures starting from the Henry law regime, at the three temperatures considered. A maximum in selectivity is observed at low temperature, high pressure, and methane-rich gas-phase composition.

Published 9 November 2006 in J Phys Chem B Condens Matter Mater Surf Interfaces Biophys, 110(45): 22742-53.
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