Chiou, DSDSChiouChuang, YCYCChuangChang, CKCKChangHsu, Cheng-HsunCheng-HsunHsuLI-CHIANG LINDUN-YEN KANG2023-01-182023-01-182022https://scholars.lib.ntu.edu.tw/handle/123456789/627444This paper presents a novel methodology for obtaining the free energy profiles and the self-diffusivity of gases in crystalline microporous materials. The proposed approach is based on X-ray diffraction performed in situ on powder rather than single crystal samples. As proof of concept, we derive the self-diffusion properties of CO2 and CH4 in a metal-organic framework, CAU-10-H. The free energy profiles and self-diffusivity values acquired experimentally using the proposed methodology match those obtained through molecular simulations. This XRD-based methodology can be used for the design of MOFs for membrane gas separation.ADSORPTION SITES; CARBON-DIOXIDE; DYNAMICS; HYDROCARBONS; SIMULATIONS; TRANSPORT; BEHAVIOR; DENSITY; ZIF-8; NMR[SDGs]SDG7journal article10.1039/d2ce00968d2-s2.0-85138017890WOS:000848715900001https://api.elsevier.com/content/abstract/scopus_id/85138017890