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Stochastic Reconstruction of Mixed-Matrix Membranes and Evaluation of Effective Permeability
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SYSNO ASEP 0428090 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Stochastic Reconstruction of Mixed-Matrix Membranes and Evaluation of Effective Permeability Author(s) Čapek, P. (CZ)
Veselý, M. (CZ)
Bernauer, B. (CZ)
Sysel, P. (CZ)
Hejtmánek, Vladimír (UCHP-M) RID, SAI
Kočiřík, Milan (UFCH-W) RID, ORCID
Brabec, Libor (UFCH-W) RID, ORCID
Prokopová, Olga (UFCH-W)Source Title Computational Materials Science. - : Elsevier - ISSN 0927-0256
Roč. 89, JUN 15 (2014), s. 142-156Number of pages 15 s. Language eng - English Country NL - Netherlands Keywords microstructural descriptor ; simulated annealing ; sample-spanning cluster ; random walk simulation ; enhanced permeability Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects GAP204/11/1206 GA ČR - Czech Science Foundation (CSF) Institutional support UCHP-M - RVO:67985858 ; UFCH-W - RVO:61388955 UT WOS 000335900300021 DOI Annotation 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. Workplace Institute of Chemical Process Fundamentals Contact Eva Jirsová, jirsova@icpf.cas.cz, Tel.: 220 390 227 Year of Publishing 2015
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