Department of Chemical and Biological Engineering2024-11-1020130892-702210.1080/08927022.2012.7004852-s2.0-84871432311http://dx.doi.org/10.1080/08927022.2012.700485https://hdl.handle.net/20.500.14288/17491Grand canonical Monte Carlo and equilibrium molecular dynamics simulations were used to assess the performance of an rht-type metal–organic framework (MOF), Cu-TDPAT, in adsorption-based and membrane-based separation of CH4/H2, CO2/CH4 and CO2/H2 mixtures. Adsorption isotherms and self-diffusivities of pure gases and binary gas mixtures in Cu-TDPAT were computed using detailed molecular simulations. Several properties of Cu-TDPAT such as adsorption selectivity, working capacity, diffusion selectivity, gas permeability and permeation selectivity were computed and compared with well-known zeolites and MOFs. Results showed that Cu-TDPAT is a very promising adsorbent and membrane material especially for separation of CO2 and it can outperform traditional zeolites and MOFs such as DDR, MFI, CuBTC, IRMOF-1 in adsorption-based CO2/CH4 and CO2/H2 separations.ChemistryPhysical chemistryPhysicsAtomic, molecular and chemical physicsJournal Article315213900002Q34612