Photoresponsive Organic Cages─Computationally Inspired Discovery of Azobenzene-Derived Organic Cages.

The incorporation of photoresponsive groups into porous materials is attractive as it offers potential advantages in controlling the pore size and selectivity to guest molecules. A combination of computational modeling and experiment resulted in the synthesis of two azobenzene-derived organic cages based on building blocks identified in a computational screen. Both cages incorporate three azobenzene moieties, and are therefore capable of 3-fold isomerization, using either ditopic or tetratopic aldehydes containing diazene functionality.

Metal Exchange Boosts the CO Selectivity of Metal Organic Frameworks Having Zn-Oxide Nodes.

A large number of metal organic frameworks (MOFs) synthesized to date have nodes with a Zn metal, and a detailed understanding of their gas separation efficiency upon metal exchange is needed to pave the way for designing the next generation of MOFs. In this work, we implemented a protocol to identify MOFs with Zn nodes out of 10,221 MOFs and classified them into two main groups. Depending on the pore properties and adsorption selectivities, two MOFs from IRMOFs and two MOFs from ZnO-MOFs were selected.

Effect of Metal-Organic Framework (MOF) Database Selection on the Assessment of Gas Storage and Separation Potentials of MOFs.

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

Do New MOFs Perform Better for CO Capture and H Purification? Computational Screening of the Updated MOF Database.

High-throughput computational screening of metal organic frameworks (MOFs) enables the discovery of new promising materials for CO capture and H purification. The number of synthesized MOFs is increasing very rapidly, and computation-ready, experimental MOF databases are being updated. Screening the most recent MOF database is essential to identify the best performing materials among several thousands.

High-Throughput Screening of MOF Adsorbents and Membranes for H Purification and CO Capture.

Metal organic frameworks (MOFs) have emerged as great adsorbent and membrane candidates for separation of CO/H mixtures. The main challenge is the existence of thousands of MOFs, which requires computational screening methods to identify the best materials prior to experimental efforts. In this study, we performed high-throughput computational screening of MOFs to examine their adsorbent and membrane performances for CO/H separation.

Computer simulations of 4240 MOF membranes for H/CH separations: insights into structure-performance relations.

Design of new membranes having high H/CH selectivity and high H permeability is strongly desired to reduce the energy demand for H production. Metal organic frameworks (MOFs) offer a great promise for membrane-based gas separations due to their tunable physical and chemical properties. We performed a high-throughput computational screening study to examine membrane-based H/CH separation potentials of 4240 MOFs.

Database for CO Separation Performances of MOFs Based on Computational Materials Screening.

Metal-organic frameworks (MOFs) are potential adsorbents for CO capture. Because thousands of MOFs exist, computational studies become very useful in identifying the top performing materials for target applications in a time-effective manner. In this study, molecular simulations were performed to screen the MOF database to identify the best materials for CO separation from flue gas (CO/N) and landfill gas (CO/CH) under realistic operating conditions.