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Stochastic Reconstruction of Mixed-Matrix Membranes and Evaluation of Effective Permeability

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    0428090 - ÚCHP 2015 RIV NL eng J - Journal Article
    Čapek, P. - Veselý, M. - Bernauer, B. - Sysel, P. - Hejtmánek, Vladimír - Kočiřík, Milan - Brabec, Libor - Prokopová, Olga
    Stochastic Reconstruction of Mixed-Matrix Membranes and Evaluation of Effective Permeability.
    Computational Materials Science. Roč. 89, JUN 15 (2014), s. 142-156. ISSN 0927-0256
    R&D Projects: GA ČR(CZ) GAP204/11/1206
    Institutional support: RVO:67985858 ; RVO:61388955
    Keywords : microstructural descriptor * simulated annealing * sample-spanning cluster * random walk simulation * enhanced permeability
    Subject RIV: CF - Physical ; Theoretical Chemistry
    Impact factor: 2.131, year: 2014

    Microstructures of three mixed-matrix membrane samples made of polyimide and silicalite-1 particles were reconstructed using a stochastic reconstruction procedure. The reconstruction revealed the existence of percolation clusters of silicalite-1 particles in the two samples with the volume fraction of silicalite-1 greater than 0.3. In contrast, only the reconstructed microstructure of the first sample contained small clusters of silicalite-1 particles, which did not percolate along any direction. The results of this reconstruction were tested by simulating the random walk of CO2 molecules in the reconstructed bodies and by predicting the effective permeability of CO2. Both original and reconstructed membranes revealed a similar enhanced effective permeability, which exceeded predictions based on the effective medium approximations. Therefore, we suggest that clustering of the silicalite-1 particles was the primary cause of the permeability increase.
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