Molecular simulation investigation into the performance of Cu-BTC metal-organic frameworks for carbon dioxide-methane separations

Juan José Gutiérrez-Sevillano, Alejandro Caro-Pérez, David Dubbeldam, Sofía Calero

Research output: Contribution to journalArticleAcademicpeer-review

21 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)20453-20460
Number of pages8
JournalPhysical Chemistry Chemical Physics
Volume13
Issue number45
DOIs
Publication statusPublished - 7 Dec 2011
Externally publishedYes

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