Modeling adsorption properties of structurally deformed metal-organic frameworks using structure-property map
- Authors
- Jeong, WooSeok; Lim, Dae-Woon; Kim, Sungjune; Harale, Aadesh; Yoon, Minyoung; Suh, Myunghyun Paik; Kim, Jihan
- Issue Date
- 25-Jul-2017
- Publisher
- NATL ACAD SCIENCES
- Keywords
- metal-organic framework; deformation; structure-property map; Monte Carlo simulation; transferability
- Citation
- PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, v.114, no.30, pp.7923 - 7928
- Journal Title
- PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Volume
- 114
- Number
- 30
- Start Page
- 7923
- End Page
- 7928
- URI
- https://scholarworks.bwise.kr/gachon/handle/2020.sw.gachon/5907
- DOI
- 10.1073/pnas.1706330114
- ISSN
- 0027-8424
- Abstract
- 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.
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