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Molecular Simulation Investigation into the Performance of Cu-BTC Metal Organic Frameworks for Carbon Dioxide-Methane Separations

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2011-10-13
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Caro Pérez, Alejandro
David Dubbeldam
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RSC publishing
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We report a molecular simulation study for Cu–BTC metal–organic frameworks as carbon dioxide–methane separation devices. For this study we have computed adsorption and diffusion of methane and carbon dioxide in the structure, both as pure components and mixtures over the full range of bulk gas compositions. From the single component isotherms, mixture adsorption is predicted using the ideal adsorbed solution theory. These predictions are in very good agreement with our computed mixture isotherms and with previously reported data. Adsorption and diffusion selectivities and preferential sitings are also discussed with the aim to provide new molecular level information for all studied systems.
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info:eu-repo/grantAgreement/MICINN//CTQ2010-16077/ES/SIMULACION MOLECULAR EN MATERIALES POROSOS CRISTALINOS COMO HERRAMIENTA PARA OPTIMIZAR PROCESOS DE INTERES TECNOLOGICO Y MEDIOAMBIENTAL/
P07-FQM-02595
info:eu-repo/grantAgreement/MEC//CTQ2007-63229/ES/APLICACION DE TECNICAS COMPUTACIONALES EN EL DISEÑO DE NUEVOS MATERIALES MULTIFUNCIONALES/
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This work is supported by the Spanish MCINN (CTQ2010-16077) and by the Junta de Andalucı´ a (P07-FQM-02595). J. J. Gutierrez-Sevillano thanks MEC (CTQ2007-63229) for his predoctoral fellowship, and D. Dubbeldam acknowledges financial support from The Netherlands Organization for Scientific Research (NWO-CW) through a VIDI grant.
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Phys. Chem. Chem. Phys., 2011, 13, 20453–20460
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