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Macroscopic Simulation of Deformation in Soft Microporous Composites

Abstract : Soft microporous materials exhibit properties, such as gated adsorption and breathing, which are highly desirable for many applications. These properties are largely studied for single crystals; however, many potential applications expect to construct structured or composite systems, examples of which include monoliths and mixed-matrix membranes. Herein, we use finite element methods to predict the macroscopic mechanical response of composite microporous materials. This implementation connects the microscopic treatment of crystalline structures to the response of a macroscopic sample. Our simulations reveal the bulk modulus of an embedded adsorbent within a composite is affected by the thickness and properties of the encapsulating layer. Subsequently, we employ this methodology to examine mixed-matrix membranes and materials of negative linear compressibility. This application of finite element methods allows for unprecedented insight into the mechanical properties of real-world systems and supports the development of composites containing mechanically anomalous porous materials.
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Contributor : François-Xavier Coudert <>
Submitted on : Friday, May 31, 2019 - 8:28:33 PM
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Jack Evans, François-Xavier Coudert. Macroscopic Simulation of Deformation in Soft Microporous Composites. Journal of Physical Chemistry Letters, American Chemical Society, 2017, 8 (7), pp.1578-1584. ⟨10.1021/acs.jpclett.7b00397⟩. ⟨hal-02145005⟩



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