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

0428090 - ÚCHP 2015 RIV NL eng J - Článek v odborném periodiku
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. E-ISSN 1879-0801
Grant CEP: GA ČR(CZ) GAP204/11/1206
Institucionální podpora: RVO:67985858 ; RVO:61388955
Klíčová slova: microstructural descriptor * simulated annealing * sample-spanning cluster * random walk simulation * enhanced permeability
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Impakt faktor: 2.131, rok: 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.
Trvalý link: http://hdl.handle.net/11104/0234077