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Thermodynamic insight into stimuli-responsive behaviour of soft porous crystals

Author

Listed:
  • L. Vanduyfhuys

    (Ghent University)

  • S. M. J. Rogge

    (Ghent University)

  • J. Wieme

    (Ghent University)

  • S. Vandenbrande

    (Ghent University)

  • G. Maurin

    (Université Montpellier)

  • M. Waroquier

    (Ghent University)

  • V. Van Speybroeck

    (Ghent University)

Abstract

Knowledge of the thermodynamic potential in terms of the independent variables allows to characterize the macroscopic state of the system. However, in practice, it is difficult to access this potential experimentally due to irreversible transitions that occur between equilibrium states. A showcase example of sudden transitions between (meta)stable equilibrium states is observed for soft porous crystals possessing a network with long-range structural order, which can transform between various states upon external stimuli such as pressure, temperature and guest adsorption. Such phase transformations are typically characterized by large volume changes and may be followed experimentally by monitoring the volume change in terms of certain external triggers. Herein, we present a generalized thermodynamic approach to construct the underlying Helmholtz free energy as a function of the state variables that governs the observed behaviour based on microscopic simulations. This concept allows a unique identification of the conditions under which a material becomes flexible.

Suggested Citation

  • L. Vanduyfhuys & S. M. J. Rogge & J. Wieme & S. Vandenbrande & G. Maurin & M. Waroquier & V. Van Speybroeck, 2018. "Thermodynamic insight into stimuli-responsive behaviour of soft porous crystals," Nature Communications, Nature, vol. 9(1), pages 1-9, December.
    • Handle: RePEc:nat:natcom:v:9:y:2018:i:1:d:10.1038_s41467-017-02666-y
    DOI: 10.1038/s41467-017-02666-y
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    Cited by:

    1. Yifan Gu & Jia-Jia Zheng & Ken-ichi Otake & Shigeyoshi Sakaki & Hirotaka Ashitani & Yoshiki Kubota & Shogo Kawaguchi & Ming-Shui Yao & Ping Wang & Ying Wang & Fengting Li & Susumu Kitagawa, 2023. "Soft corrugated channel with synergistic exclusive discrimination gating for CO2 recognition in gas mixture," Nature Communications, Nature, vol. 14(1), pages 1-12, December.
    2. Rama Oktavian & Ruben Goeminne & Lawson T. Glasby & Ping Song & Racheal Huynh & Omid Taheri Qazvini & Omid Ghaffari-Nik & Nima Masoumifard & Joan L. Cordiner & Pierre Hovington & Veronique Speybroeck , 2024. "Gas adsorption and framework flexibility of CALF-20 explored via experiments and simulations," Nature Communications, Nature, vol. 15(1), pages 1-10, December.

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