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

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. 142-156
Number 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	10.1016/j.commatsci.2014.03.003
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

Number of the records: 1