CO2 capture in cation-exchanged metal–organic frameworks: Holistic modeling from molecular simulation to process optimization

Exploring new sources of efficiency in process-driven materials screening for post-combustion carbon capture

“…21 A group of recent studies has proposed that to realistically predict performance of porous materials in pressure or vacuum swing adsorption (PSA/VSA) processes, one need to adopt a multiscale screening strategy where a series of molecular simulation techniques are combined with process modelling and optimization. 17,21,22 In this approach, key characteristic properties of adsorbent materials, such as equilibrium adsorption isotherms and micropore diffusivity of gas components, are calculated from microscale molecular simulations, however the actual performance of materials (e.g. productivity, energy consumption, purity and recovery of the product) is evaluated at the process level 22,23 using optimization of PSA/VSA processes.…”

“…17,21,22 In this approach, key characteristic properties of adsorbent materials, such as equilibrium adsorption isotherms and micropore diffusivity of gas components, are calculated from microscale molecular simulations, however the actual performance of materials (e.g. productivity, energy consumption, purity and recovery of the product) is evaluated at the process level 22,23 using optimization of PSA/VSA processes. The current research thrust is to extend these strategies to screen a large number of porous materials available within recently assembled databases of porous solids, such as CSD, 24 CoRE-MOFs 25 and DZS.…”

“…One particular property that is required for a non-isothermal VSA model (which will be the likely industrial case) is heat capacity of the adsorbent materials. It has been customary to assume that separation performance of porous materials in PSA/VSA processes is not very sensitive to the variation of adsorbent specific heat capacity (C p ) 17,21,22 and that specific heat capacities of typical porous materials are largely similar. [30][31][32] This justified the use of some average but representative values (i.e.…”

Molecular Simulations for Adsorption-Based CO2 Separation Using Metal Organic Frameworks

“…A multiscale modeling study was recently carried out to examine CO 2 capture from flue gas by vacuum swing adsorption (VSA) process using rho-ZMOFs as adsorbents [95]. The full adsorption process was simulated and optimized and results showed that the operating spaces of rhoZMOFs are similar to that of traditional 13X zeolite.…”

Large-scale synthesis of ZIF-67 and highly efficient carbon capture using a ZIF-67/glycol-2-methylimidazole slurry

“…The state-of-the-art technology for capturing CO 2 employs aqueous alkanolamine absorbents and ionic liquids to chemically absorb CO 2 (Li et al, 2008;Rochelle, 2009;Wang et al, 2010a;Singh et al, 2011;Darde, et al 2012;Choi et al, 2012;Zhou et al, 2014;Luo et al, 2015). Metal organic frameworks (MOFs) are a new class of materials that may serve as an ideal platform for the development of next-generation CO 2 capture materials due to their large capacity for the adsorption of gases as well as their structural and chemical tenability (Morris and Wheatley, 2008;Li et al, 2009;Simmons et al, 2011;Drage et al, 2012;Kenarsari et al, 2013;Sathre and Masanet, 2013;Huck et al, 2014;Wang et al, 2014;Erucar and Keskin, 2015;Nalaparaju et al, 2015;SerraCrespo et al, 2015). Despite the enthusiasm of the scientific community for MOFs and other nanoporous materials (Dawson et al, 2011;Wang et al, 2011;Duan et al, 2014;Zhu and Zhang, 2014) as solid adsorbents, solid adsorption is not considered a promising alternative for liquid absorption, in view that adsorption and regeneration batch processes are involved in solid adsorption, and efficient heat integration is very difficult.…”