ACS Publications. Most Trusted. Most Cited. Most Read
My Activity

Figure 1Loading Img

Influence of Pore Dimension on the Host–Guest Interaction in Metal–Organic Frameworks

View Author Information
Lehrstuhl für Anorganische Chemie II Organometallics and Materials Chemistry, Ruhr-Universität Bochum, 44780 Bochum, Germany
*(S.A.) E-mail: [email protected]
Cite this: J. Phys. Chem. C 2016, 120, 48, 27319–27327
Publication Date (Web):November 10, 2016
Copyright © 2016 American Chemical Society

    Article Views





    Read OnlinePDF (5 MB)
    Supporting Info (1)»


    Abstract Image

    Atomistic simulations were performed in order to investigated the effect of pore dimension on the interaction of guest molecules with the inner surface of metal–organic frameworks (MOFs). In these systems, which only differ in the metric of their open structure, the chemical nature is conserved, and less impact on the host–guest interaction is expected compared to chemically funcionalized MOFs. However, by performing molecular dynamics simulations of benzene loaded MOF-5 derivatives (IRMOFs), which differ just in the length of the organic linker, it can be shown that impacts are present. The influence of the soft-modification can be explained only by a detailed analysis of the free energy topology and the diffusion mechanism. Note that the calculated self-diffusivity of benzene Dself shows no change with respect to the elongation of the linkers. The apparent contradiction between the macroscopic observable Dself and the microscopic free energy landscape could be resolved by introducing a hopping model for the diffusion process and subsequent Monte Carlo simulations. This study demonstrates the importance of atomistic simulations and the need to understand the host–guest interaction in MOFs in a multiscale fashion.

    Supporting Information

    Jump To

    The Supporting Information is available free of charge on the ACS Publications website at DOI: 10.1021/acs.jpcc.6b08609. .

    • List of used force field parameter sets (PDF)

    Terms & Conditions

    Most electronic Supporting Information files are available without a subscription to ACS Web Editions. Such files may be downloaded by article for research use (if there is a public use license linked to the relevant article, that license may permit other uses). Permission may be obtained from ACS for other uses through requests via the RightsLink permission system:

    Cited By

    This article is cited by 12 publications.

    1. Elena Kolodzeiski, Saeed Amirjalayer. Elucidating the Impact of Molecular Motors on Their Solvation Environment. The Journal of Physical Chemistry B 2020, 124 (48) , 10879-10888.
    2. Kai Yan, Xuebin Lu, Rui Zhang, Jian Xiong, Yina Qiao, Xiaoyun Li, Zhihao Yu. Molecular Diffusion in Nanoreactors’ Pore Channel System: Measurement Techniques, Structural Regulation, and Catalytic Effects. Small 2023, 62
    3. Zhiping Qian, Rui Zhang, Yan Xiao, Hongwei Huang, Ying Sun, Yang Chen, Tianyi Ma, Xiaodong Sun. Trace to the Source: Self‐Tuning of MOF Photocatalysts. Advanced Energy Materials 2023, 13 (23)
    4. Conor H. Sharp, Brandon C. Bukowski, Hongyu Li, Eric M. Johnson, Stefan Ilic, Amanda J. Morris, Dilip Gersappe, Randall Q. Snurr, John R. Morris. Nanoconfinement and mass transport in metal–organic frameworks. Chemical Society Reviews 2021, 50 (20) , 11530-11558.
    5. Asiata Omotayo Ibrahim, Kayode Adesina Adegoke, Rhoda Oyeladun Adegoke, Yahaya A. AbdulWahab, Victoria B. Oyelami, Morenike Oluwabunmi Adesina. Adsorptive removal of different pollutants using metal-organic framework adsorbents. Journal of Molecular Liquids 2021, 333 , 115593.
    6. Megan J. Thompson, Stephen A. Wells, Tina Düren. Cisplatin uptake and release in pH sensitive zeolitic imidazole frameworks. The Journal of Chemical Physics 2021, 154 (24)
    7. Evelyn Ploetz, Hanna Engelke, Ulrich Lächelt, Stefan Wuttke. The Chemistry of Reticular Framework Nanoparticles: MOF, ZIF, and COF Materials. Advanced Functional Materials 2020, 30 (41)
    8. Elena Kolodzeiski, Saeed Amirjalayer. Atomistic Insight Into the Host–Guest Interaction of a Photoresponsive Metal–Organic Framework. Chemistry – A European Journal 2020, 26 (6) , 1263-1268.
    9. Bharat Kumar Tripuramallu, Hatem M. Titi, Soumyabrata Goswami, Nithi Phukan. Location controlled symmetry reduction: paradigm of an open metalloporphyrin framework based on the tetracarboxy porphyrin linker. CrystEngComm 2019, 21 (35) , 5216-5221.
    10. Hideki Tanaka, Minoru T Miyahara. Free energy calculations for adsorption-induced deformation of flexible metal–organic frameworks. Current Opinion in Chemical Engineering 2019, 24 , 19-25.
    11. Filip Ambroz, Thomas J. Macdonald, Vladimir Martis, Ivan P. Parkin. Evaluation of the BET Theory for the Characterization of Meso and Microporous MOFs. Small Methods 2018, 2 (11) , 1800173.
    12. Xiaozhou Shen, Tianmu Zhang, Scott Broderick, Krishna Rajan. Correlative analysis of metal organic framework structures through manifold learning of Hirshfeld surfaces. Molecular Systems Design & Engineering 2018, 3 (5) , 826-838.

    Pair your accounts.

    Export articles to Mendeley

    Get article recommendations from ACS based on references in your Mendeley library.

    Pair your accounts.

    Export articles to Mendeley

    Get article recommendations from ACS based on references in your Mendeley library.

    You’ve supercharged your research process with ACS and Mendeley!

    STEP 1:
    Click to create an ACS ID

    Please note: If you switch to a different device, you may be asked to login again with only your ACS ID.

    Please note: If you switch to a different device, you may be asked to login again with only your ACS ID.

    Please note: If you switch to a different device, you may be asked to login again with only your ACS ID.

    Your Mendeley pairing has expired. Please reconnect