Computational prediction of hetero-interpenetration in metal–organic frameworks Academic Article uri icon


  • 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.

author list (cited authors)

  • Kwon, O., Park, S., Zhou, H., & Kim, J.

citation count

  • 8

publication date

  • February 2017