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

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    SYSNO ASEP0428090
    Druh ASEPJ - Článek v odborném periodiku
    Zařazení RIVJ - Článek v odborném periodiku
    Poddruh JČlánek ve WOS
    NázevStochastic Reconstruction of Mixed-Matrix Membranes and Evaluation of Effective Permeability
    Tvůrce(i) Čapek, P. (CZ)
    Veselý, M. (CZ)
    Bernauer, B. (CZ)
    Sysel, P. (CZ)
    Hejtmánek, Vladimír (UCHP-M) RID, SAI
    Kočiřík, Milan (UFCH-W) RID
    Brabec, Libor (UFCH-W) RID, ORCID
    Prokopová, Olga (UFCH-W)
    Zdroj.dok.Computational Materials Science. - : Elsevier - ISSN 0927-0256
    Roč. 89, JUN 15 (2014), s. 142-156
    Poč.str.15 s.
    Jazyk dok.eng - angličtina
    Země vyd.NL - Nizozemsko
    Klíč. slovamicrostructural descriptor ; simulated annealing ; sample-spanning cluster ; random walk simulation ; enhanced permeability
    Vědní obor RIVCF - Fyzikální chemie a teoretická chemie
    CEPGAP204/11/1206 GA ČR - Grantová agentura ČR
    Institucionální podporaUCHP-M - RVO:67985858 ; UFCH-W - RVO:61388955
    UT WOS000335900300021
    DOI10.1016/j.commatsci.2014.03.003
    AnotaceMicrostructures 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.
    PracovištěÚstav chemických procesů
    KontaktEva Jirsová, jirsova@icpf.cas.cz, Tel.: 220 390 227
    Rok sběru2015
Počet záznamů: 1