Algorithm deliberately entangles MOFs.

Kutay’s paper on interpenetrating Metal-Organic Frameworks was featured on the cover of CrystEngComm. The paper also got picked up by Chemistry World. See the news article here.

Cover Art

The cover art is a representation of interpenetrated crystal structures (MOFs). The entangled molecular structures are depicted in blue-gray and red.

The algorithm presented in the paper identifies couples of crystal structures which can be entangled in 3 dimensions. The molecular structures are quite complex and we like to explore how these entanglements affect physical properties.

The image depicts three entangled (interpenetrated) MOFs found by the IPMOF algorithm. 18 novel hetero-interpenetrated MOFs were predicted by the algorithm and it would be exciting to see which ones could actually be synthesized.

Here is an animation showing one of the 18 hetero-interpenetrating frameworks:

Recently, the study was awarded the Outstanding PhD Paper for Summer Term 2017 by Chemical & Petroleum Engineering Department at the University of Pittsburgh.

Publication:

Sezginel, K. B., T. Feng, and C. E. Wilmer. “Discovery of hypothetical hetero-interpenetrated MOFs with arbitrarily dissimilar topologies and unit cell shapes.” CrystEngComm 19.31 (2017): 4497-4504. DOI: 10.1039/c7ce00290d