Gas adsorption and diffusion in a highly CO2 selective metal–organic framework: molecular simulations |
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Authors: | Seda Keskin |
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Institution: | 1. Department of Chemical and Biological Engineering , Koc University , Rumelifeneri Yolu, Sariyer, Istanbul , 34450 , Turkey skeskin@ku.edu.tr |
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Abstract: | Grand 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. |
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Keywords: | metal–organic framework gas separation adsorption diffusion membrane |
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