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Modeling of adsorption of CO2 in the deformed pores of MIL-53(Al)

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Abstract

Molecular simulations were performed to predict CO2 adsorption in flexible metal-organic frameworks (MOFs). A generic force field was fitted to our experimental data to describe the non-bonded (electrostatic and van der Waals) interactions between CO2 molecules and the large pore (lp) and narrow pore (np) forms of the MIL-53(Al) framework. With the new validated force field, it is possible to predict CO2 uptake and enthalpy of adsorption at various applied external pressures that will modify the structure’s pore configuration and allow us to have more control over the adsorption/desorption process. A sensitivity analysis of MOF adsorption properties to the variation of the force field parameters was also intensively studied. It was shown that relatively small variations of the adsorbate gas model can improve the quality of the numerical predictions of the experimental data. However, the variations must be kept small enough to not modify the properties of the gas itself.

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Acknowledgments

Supported by the Polish National Science Center (NCN, grant no. 2015/17/B/ST8/00099). Calculations were performed at the WCSS computer center of The Wroclaw University of Science and Technology using the Materials Studio Visualizer, Dmol3 and Sorption modules, grant no 33. E.D. would like to thank Ana Martín Calvo for numerous constructive discussions, and for her help with implementation of RASPA code.

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Authors and Affiliations

  1. Laboratoire MADIREL, Aix-Marseille University, CNRS UMR 7246, 13396, Marseille, France

    Ege Dundar, Nicolas Chanut, Pascal Boulet, Philip L. Llewellyn & Bogdan Kuchta

  2. Group of Bioprocess and Biomedical Engineering, Wroclaw University of Science and Technology, 50-370, Wroclaw, Poland

    Filip Formalik & Bogdan Kuchta

Authors
  1. Ege Dundar
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  2. Nicolas Chanut
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  3. Filip Formalik
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  4. Pascal Boulet
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  5. Philip L. Llewellyn
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  6. Bogdan Kuchta
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Corresponding author

Correspondence to Bogdan Kuchta.

Additional information

This paper belongs to Topical Collection 7th Conference on Modeling & Design of Molecular Materials in Trzebnica (MDMM 2016)

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Dundar, E., Chanut, N., Formalik, F. et al. Modeling of adsorption of CO2 in the deformed pores of MIL-53(Al). J Mol Model 23, 101 (2017). https://doi.org/10.1007/s00894-017-3281-4

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  • DOI: https://doi.org/10.1007/s00894-017-3281-4

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