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Pérez-Pellitero, Javier; Amrouche, Hedi; Siperstein, Flor R.; Pirngruber, Gerhard; Nieto-Draghi, Carlos; Chaplais, Gérald; Simon-Masseron, Angélique; Bazer-Bachi, Delphine; Peralta, David; Bats, Nicolas
Chemistry : a European journal, February 1, 2010, Letnik: 16, Številka: 5Journal Article
Experimental measurements and molecular simulations were conducted for two zeolitic imidazolate frameworks, ZIF‐8 and ZIF‐76. The transferability of the force field was tested by comparing molecular simulation results of gas adsorption with experimental data available in the literature for other ZIF materials (ZIF‐69). Owing to the good agreement observed between simulation and experimental data, the simulation results can be used to identify preferential adsorption sites, which are located close to the organic linkers. Topological mapping of the potential‐energy surfaces makes it possible to relate the preferential adsorption sites, Henry constant, and isosteric heats of adsorption at zero coverage to the nature of the host–guest interactions and the chemical nature of the organic linker. The role played by the topology of the solid and the organic linkers, instead of the metal sites, upon gas adsorption on zeolite‐like metal–organic frameworks is discussed. Successful simulation: A newly developed intermolecular force field can accurately reproduce the measured gas‐adsorption isotherms on two zeolitic imidazolate frameworks. The simulation results can be used to identify preferential adsorption sites, which can be correlated with various parameters by topological mapping of electrostatic potential‐energy surfaces (see figure).
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