RT Journal Article
T1 Molecular Simulation Investigation into the Performance of Cu-BTC Metal Organic Frameworks for Carbon Dioxide-Methane Separations
A1 Gutiérrez Sevillano, Juan José
A1 Caro Pérez, Alejandro
A1 Dubbeldam, David
A1 Calero, Sofía
K1 Zeolites
K1 Molecular simulation
K1 Adsorption
K1 Diffusion
AB 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.
PB RSC publishing
YR 2011
FD 2011-10-13
LK https://hdl.handle.net/10433/20012
UL https://hdl.handle.net/10433/20012
LA en
NO Phys. Chem. Chem. Phys., 2011, 13, 20453–20460
NO This work is supported by the Spanish MCINN (CTQ2010-16077) and by the Junta de Andalucía (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.
NO P07-FQM-02595
NO Departamento de Sistemas Físicos, Químicos y Naturales
DS RIO
RD May 22, 2026