Gutiérrez Sevillano, Juan JoséCalero, SofíaAnia, Conchi O.Parra, José B.Kapteijn, FreekGascon, JorgeHamad, Said2024-02-092024-02-092012-12-10J. Phys. Chem. C 2013, 117, 1, 466–47110.1021/jp3107167https://hdl.handle.net/10433/20003This work is supported by the Spanish MCINN (CTQ2010-16077) and by the European Research Council (ERC-StG’11RASPA-project). C.O.A. and J.B. thank Acciona Infraestructuras SA and CDTI for financial support (Project CENIT-ETECNOCAI)In a combined experimental and theoretical study, the first transferable set of charges of imidazolate linkers has been derived specifically to model zeolitic imidazolate frameworks (ZIFs). The validity of the charges is demonstrated by comparing experimental and computed results of CH4 and CO2 adsorption on ZIF-7, ZIF-8, ZIF-69, and ZIF-71. The sets of charges obtained with this method provide values of isosteric heats of adsorption and adsorption isotherms of similar accuracy as those obtained using specific sets of charges derived for each individual structure, with the great advantage of being readily transferable to a wide range of ZIFs.application/pdfenChargesZIFsMolecular simulationjournal articlerestricted access