Mof membranların ve mof/polimer karışık yataklı membranların yüksek çatılı hesaplaması: Baca gazı ayırımı için en iyi malzemeler

It has become a significant challenge to select the best metal organic frameworks (MOFs) for membrane-based gas separations because the number of synthesized MOFs is growing exceptionally fast. In this thesis, high-throughput computational screening was used to identify the top MOFs used as pure membranes or fillers in polymer membranes for flue gas separation. Firstly, grand canonical Monte Carlo and molecular dynamics simulations were performed to assess adsorption and diffusion properties of CO2 and N2 in 3806 different MOFs. Using this data, selectivities and permeabilities of MOF membranes were predicted and compared with those of conventional membranes, polymers and zeolites. The best performing MOF membranes offering CO2/N2 selectivity>350 and CO2 permeability>106 Barrer were identified. Ternary CO2/N2/H2O mixture simulations were performed for the top MOFs to unlock their potential under industrial operating conditions and results showed that the presence of water decreases both the CO2/N2 selectivity and CO2 permeability of MOF membranes. Secondly, molecular simulations were also performed to calculate CO2 and N2 permeabilities of 7822 synthesized MOFs with the aim of evaluating their performances as fillers in mixed matrix membranes (MMMs). This data was then combined with the experimentally reported gas permeability data of 14 different polymers using a theoretical permeation model. As a result, CO2 permeabilities and CO2/N2 selectivities of 109508 different types of MOF-based MMMs were estimated. The top 50 MOFs that significantly improve CO2/N2 separation performances of highly permeable polymers were identified and their potentials for separation of binary CO2/N2 mixture were examined at practical operating conditions. Results showed that several MOFs offer significant improvements both in the gas permeability and selectivity of polymers when used as fillers in MMMs for flue gas separation. As a result of this stepwise screening procedure, the number of promising MOFs to be investigated for flue gas separation in future experimental studies was narrowed down from thousands to tens. Throughout the thesis, the MOF structure-membrane performance relations were also investigated to understand which properties of MOFs lead to the greatest promise for flue gas separation.