Modeling adsorption properties of structurally deformed metal–organic frameworks using structure–property map

Woo Seok Jeong, Dae Woon Lim, Sungjune Kim, Aadesh Harale, Minyoung Yoon, Myunghyun Paik Suh, Jihan Kim

Research output: Contribution to journalArticlepeer-review

21 Scopus citations


Structural deformation and collapse in metal-organic frameworks (MOFs) can lead to loss of long-range order, making it a challenge to model these amorphous materials using conventional computational methods. In this work, we show that a structure–property map consisting of simulated data for crystalline MOFs can be used to indirectly obtain adsorption properties of structurally deformed MOFs. The structure–property map (with dimensions such as Henry coefficient, heat of adsorption, and pore volume) was constructed using a large data set of over 12000 crystalline MOFs from molecular simulations. By mapping the experimental data points of deformed SNU-200, MOF-5, and Ni-MOF-74 onto this structure–property map, we show that the experimentally deformed MOFs share similar adsorption properties with their nearest neighbor crystalline structures. Once the nearest neighbor crystalline MOFs for a deformed MOF are selected from a structure–property map at a specific condition, then the adsorption properties of these MOFs can be successfully transformed onto the degraded MOFs, leading to a new way to obtain properties of materials whose structural information is lost.

Original languageEnglish (US)
Pages (from-to)7923-7928
Number of pages6
JournalProceedings of the National Academy of Sciences of the United States of America
Issue number30
StatePublished - Jul 25 2017
Externally publishedYes

Bibliographical note

Funding Information:
The authors gratefully acknowledge the financial support from the Saudi Aramco-Korea Advanced Institute of Science and Technology CO2 Management Center. This research used resources of the National Energy Research Scientific Computing Center, a Department of Energy (DOE) Office of Science User Facility Supported by the Office of Science ofthe US DOE under Contract DE-AC02-05CH11231.

Publisher Copyright:
© 2017, National Academy of Sciences. All rights reserved.


  • Deformation
  • Metal–organic framework
  • Monte Carlo simulation
  • Structure–property map
  • Transferability


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