title: Sorption thermodynamics of CO2, CH4, and their mixtures in the ITQ-1 zeolite as revealed by molecular simulations.
abstract: 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.
authors.affiliation: School of Chemical Engineering, National Technical University of Athens, 9 Heroon Polytechniou Street, Zografou Campus, 15780 Athens, Greece.
authors.forename: Jean-Marc
authors.initials: JM
authors.lastname: Leyssale
authors.forename: George K
authors.initials: GK
authors.lastname: Papadopoulos
authors.forename: Doros N
authors.initials: DN
authors.lastname: Theodorou