Number of the records: 1
Stochastic Reconstruction of Mixed-Matrix Membranes and Evaluation of Effective Permeability
- 1.0428090 - 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. E-ISSN 1879-0801
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.
Permanent Link: http://hdl.handle.net/11104/0234077
Název souboru Staženo Velikost Komentář Verze Přístup 0428090.pdf 3 3.7 MB Autorský postprint povolen
Number of the records: 1