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Thermodynamic insight into stimuli-responsive behaviour of soft porous crystals

Nature communications, 2018-01, Vol.9 (1), p.204-9, Article 204 [Peer Reviewed Journal]

2018. This work is published under http://creativecommons.org/licenses/by/4.0/ (the “License”). Notwithstanding the ProQuest Terms and Conditions, you may use this content in accordance with the terms of the License. ;The Author(s) 2018 ;ISSN: 2041-1723 ;EISSN: 2041-1723 ;DOI: 10.1038/s41467-017-02666-y ;PMID: 29335556

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  • Title:
    Thermodynamic insight into stimuli-responsive behaviour of soft porous crystals
  • Author: Vanduyfhuys, L ; Rogge, S M J ; Wieme, J ; Vandenbrande, S ; Maurin, G ; Waroquier, M ; Van Speybroeck, V
  • Subjects: Crystals ; Energy ; Equilibrium ; External pressure ; External stimuli ; Flexibility ; Free energy ; Independent variables ; Phase transitions ; Porous materials ; Stimuli ; Variables
  • Is Part Of: Nature communications, 2018-01, Vol.9 (1), p.204-9, Article 204
  • Description: 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.
  • Publisher: England: Nature Publishing Group
  • Language: English
  • Identifier: ISSN: 2041-1723
    EISSN: 2041-1723
    DOI: 10.1038/s41467-017-02666-y
    PMID: 29335556
  • Source: Open Access: DOAJ Directory of Open Access Journals
    Open Access: PubMed Central
    AUTh Library subscriptions: ProQuest Central
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