Photo by itfeelslikefilm from unsplash
We present a computational algorithm that can screen through a database of metal-organic framework structures and identify materials that lead to hetero-interpenetration with targeted porous materials. Two MOFs (IRMOF-1 and… Click to show full abstract
We present a computational algorithm that can screen through a database of metal-organic framework structures and identify materials that lead to hetero-interpenetration with targeted porous materials. Two MOFs (IRMOF-1 and IRMOF-8) were selected as target materials and our algorithm identified PCN-68 and PCN-610 as matching candidates for interpenetration. Molecular simulation results indicate that the interpenetrated MOFs possess enhanced methane and hydrogen adsorption properties compared to the parent materials.
Journal Title: Chemical communications
Year Published: 2017
Link to full text (if available)
Share on Social Media: Sign Up to like & get
recommendations!