Influence of Pore Dimension on the Host–Guest Interaction in Metal–Organic Frameworks
Abstract
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.
Cited By
This article is cited by 12 publications.
- 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. https://doi.org/10.1021/acs.jpcb.0c06343
- 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 https://doi.org/10.1002/smll.202304008
- 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) https://doi.org/10.1002/aenm.202300086
- 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. https://doi.org/10.1039/D1CS00558H
- 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. https://doi.org/10.1016/j.molliq.2021.115593
- 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) https://doi.org/10.1063/5.0046054
- 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) https://doi.org/10.1002/adfm.201909062
- 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. https://doi.org/10.1002/chem.201905139
- 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. https://doi.org/10.1039/C9CE01107B
- 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. https://doi.org/10.1016/j.coche.2019.01.001
- 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. https://doi.org/10.1002/smtd.201800173
- 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. https://doi.org/10.1039/C8ME00014J