Development of computation-ready metal-organic framework databases (MOF DBs) has accelerated high-throughput computational screening (HTCS) materials to identify the best candidates for gas storage and separation. These DBs were constructed using structural curations make MOFs directly usable molecular simulations, which caused same MOF be reported with different features in DBs. We examined thousands common two recently updated, very widely used reveal how discrepancies affect simulated CH4...

Separating CH4/N2 mixture is challenging, and performance of the existing materials still open to improvement. In this study, we examined both adsorption- membrane-based separation performances 5034 different materials, including metal organic frameworks (MOFs), covalent (COFs), ionic liquid (IL)/MOF composites, MOF/polymer COF/polymer composites by performing high-throughput computational screening molecular simulations. The top adsorbents membranes were identified computing several...

Experiments were combined with atomically detailed simulations and density functional theory (DFT) calculations to understand the effect of incorporation an ionic liquid (IL), 1-n-butyl-3-methylimidazolium hexafluorophosphate ([BMIM][PF6]), into a metal organic framework (MOF zeolitic imidazolate framework), ZIF-8, on CO2 separation performance. The interactions between [BMIM][PF6] ZIF-8 examined in deep detail, their consequences CO2/CH4, CO2/N2, CH4/N2 have been elucidated by using...

Metal–organic frameworks (MOFs) are potential adsorbents for CO2 capture. Because thousands of MOFs exist, computational studies become very useful in identifying the top performing materials target applications a time-effective manner. In this study, molecular simulations were performed to screen MOF database identify best separation from flue gas (CO2/N2) and landfill (CO2/CH4) under realistic operating conditions. We validated accuracy our approach by comparing simulation results uptakes,...

Metal organic frameworks (MOFs) have been considered as one of the most exciting porous materials discovered in last decade. Large surface areas, high pore volumes, and tailorable sizes make MOFs highly promising a variety applications, mainly gas separations. The number has increasing very rapidly, experimental identification exhibiting separation potential is simply impractical. High-throughput computational screening studies which thousands are evaluated to identify best candidates for...

Gas separation performance of the zeolitic imidazolate framework (ZIF-8) was improved by incorporating an ionic liquid (IL), 1-n-butyl-3-methylimidazolium tetrafluoroborate ([BMIM][BF4]). Detailed characterization based on X-ray diffraction (XRD) and scanning electron microscopy (SEM) confirmed that morphology ZIF-8 remains intact upon IL incorporation up to 28 wt %. Thermogravimetric analysis indicated presence direct interactions between metal organic (MOF). FTIR spectroscopy illustrated...

An extensive comparative analysis of two computation-ready MOF databases was provided to study adsorption and separation CH₄ H₂.

Adsorption and membrane-based gas separation performances of 295 COFs are evaluated for CO₂/N₂ using high-throughput computational screening.

Efficient separation of CO2 from CO2/CH4 mixtures using membranes has economic, environmental and industrial importance. Membrane technologies are currently dominated by polymers due to their processing abilities low manufacturing costs. However, polymeric suffer either gas permeabilities or selectivities. Metal organic frameworks (MOFs) suggested as potential membrane candidates that offer both high selectivity permeability for separation. Experimental testing every single synthesized MOF...

Hundreds of covalent organic frameworks (COFs) have been synthesized, and thousands them computationally designed. However, it is impractical to experimentally test each material as a membrane for gas separations. In this work, we focused on the membrane-based separation performances synthesized COFs hypothetical (hypoCOFs). Gas permeabilities were computed by combining results grand canonical Monte Carlo (GCMC) molecular dynamics (MD) simulations, many COF membranes found overcome upper...

Hydrogen (H2) is a promising energy carrier for achieving net zero carbon emissions. Metal organic frameworks (MOFs) and covalent (COFs) have emerged as strong alternatives to traditional porous materials highly efficient H2 storage purification applications. With the very rapid continuous increase in number variety of MOFs COFs, early studies this field focused on experimental testing few types randomly selected recently evolved into combining computational screening large material...

Design of new membranes having high H2/CH4 selectivity and H2 permeability is strongly desired to reduce the energy demand for production. Metal organic frameworks (MOFs) offer a great promise membrane-based gas separations due their tunable physical chemical properties. We performed high-throughput computational screening study examine separation potentials 4240 MOFs. Grand canonical Monte Carlo (GCMC) molecular dynamics (MD) simulations were used compute adsorption diffusion CH4 in...

Covalent organic frameworks (COFs) have high potential in gas separation technologies because of their porous structures, large surface areas, and good stabilities. The number synthesized COFs already reached several hundreds, but only a handful materials were tested as adsorbents and/or membranes. We used high-throughput computational screening approach to uncover adsorption-based membrane-based CO2/H2 potentials 288 COFs, representing the highest experimentally studied date for...

Metal–organic frameworks (MOFs) have received great attention in recent years as potential adsorbents for CO2 capture due to their unique properties. However, the high cost and tedious synthesis procedures impede industrial application. A series of new CO2-philic oxalamide-functionalized MOFs been solvothermally synthesized: {[Zn3(μ8-OATA)1.5(H2O)2(DMF)]·5/2H2O·5DMF}n (Zn-OATA), {[NH2(CH3)2][Cd(μ4-HOATA)]·H2O·DMF}n (Cd-OATA), {[Co2(μ7-OATA)(H2O)(DMF)2]·2H2O·3DMF}n (Co-OATA) (H4OATA =...

Mixed matrix membranes (MMMs) composed of two different fillers such as metal-organic frameworks (MOFs) and covalent-organic (COFs) embedded into polymers provide enhanced gas separation performance. Since it is not possible to experimentally consider all combinations MOFs, COFs, polymers, developing computational methods urgent identify the best performing MOF-COF pairs be used dual in polymer for target separations. With this motivation, we combined molecular simulations adsorption...

The role of partial charge assignment methods used in high-throughput computational screening metal organic frameworks (MOFs) for CO₂/CH₄ separation is examined.

Covalent organic frameworks (COFs) have emerged as novel adsorbents and membranes for gas separation. Incorporation of ionic liquids (ILs) into COFs is important to exceed the current performance limits COFs. However, synthesis testing a nearly unlimited number IL/COF combinations are simply impractical. Herein, we used multi-scale computational screening approach combining COnductor-like Screening MOdel Realistic Solvents (COSMO-RS) method, Grand Canonical Monte Carlo (GCMC), molecular...

Abstract Development of computation‐ready metal–organic framework databases (MOF DBs) has accelerated high‐throughput computational screening (HTCS) materials to identify the best candidates for gas storage and separation. These DBs were constructed using structural curations make MOFs directly usable molecular simulations, which caused same MOF be reported with different features in DBs. We examined thousands common two recently updated, very widely used reveal how discrepancies affect...

Adsorbent performance evaluation metrics such as selectivity and regenerability that can be computed from the results of molecular simulations are widely used to identify most promising metal organic frameworks (MOF) for separation CO2/N2 mixture. Parasitic energy is recently offered rank MOFs comparing cost-effectiveness an adsorption-based process. In this work, we performed Grand Canonical Monte Carlo 1661 compute mixture adsorption data then calculated selectivity, working capacity,...

Molecular simulations were used to assess the membrane-based C₂H₆/C₂H₄ and C₂H₆/CH₄ separation performances of 175 different MOF structures.

The design and discovery of novel porous materials that can efficiently capture volatile organic compounds (VOCs) from air are critical to address one the most important challenges our world, pollution. In this work, we studied a recently introduced metal-organic framework (MOF) database, namely, quantum MOF (QMOF) unlock potential both experimentally synthesized hypothetically generated structures for adsorption-based n-butane (C4H10) air. Configurational Bias Monte Carlo (CBMC) simulations...