title: Computational prediction of hetero-interpenetration in metal-organic frameworks.
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.
authors.affiliation: Department of Chemical and Biomolecular Engineering, Korea Advanced Institute of Science and Technology, 291 Daehak-ro Yuseong-gu, Daejeon 305-338, Republic of Korea. jihankim@kaist.ac.kr.
authors.forename: Ohmin
authors.initials: O
authors.lastname: Kwon
authors.affiliation: Department of Chemical and Biomolecular Engineering, Korea Advanced Institute of Science and Technology, 291 Daehak-ro Yuseong-gu, Daejeon 305-338, Republic of Korea. jihankim@kaist.ac.kr.
authors.forename: Sanghoon
authors.initials: S
authors.lastname: Park
authors.affiliation: Department of Chemistry, Texas A&M University, College Station, TX 77843, USA.
authors.forename: Hong-Cai
authors.initials: HC
authors.lastname: Zhou
authors.affiliation: Department of Chemical and Biomolecular Engineering, Korea Advanced Institute of Science and Technology, 291 Daehak-ro Yuseong-gu, Daejeon 305-338, Republic of Korea. jihankim@kaist.ac.kr.
authors.forename: Jihan
authors.identifier: http://orcid.org/0000-0002-3844-8789
authors.initials: J
authors.lastname: Kim