English   español  
Please use this identifier to cite or link to this item: http://hdl.handle.net/10261/219321
logo share SHARE logo core CORE   Add this article to your Mendeley library MendeleyBASE

Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL | DATACITE
Exportar a otros formatos:


Gas separation properties of aromatic polyimides with bulky groups. Comparison of experimental and simulated results

AuthorsAlvarez, Cristina; Lozano, Ángel E.; Juan-Y-Seva, Marta; Campa, José G. de la
Gas separation
Free volume
Computer simulation
Bulky groups
Issue Date2020
CitationJournal of Membrane Science 602 (2020)
AbstractA series of new diamine monomers, with systematic variations in their chemical structure, by introducing various substituents onto the polymer backbone, have been made to react with two commercial dianhydrides: a very rigid one, pyromellitic dianhydride, (PMDA) and a more flexible one, 2,2′-bis(3,4-dicarboxyphenyl) hexafluoropropane dianhydride (6FDA), to obtain a series of polyimide membranes with high fractional free volume (FFV), and their gas separation properties have been studied. In order to gain insight into the relationship between structure and gas separation properties of the polymers, a computer simulation of the polymers has been carried out, by a combination of molecular mechanics and molecular dynamics, to study the effect of the polymeric structure on the permeability and selectivity of the membranes. Moreover, the effect of the probe size on the accessible free volume, which cannot be experimentally determined, has been simulated and related with experimental gas separation parameters as permeability and selectivity. The use of FFV (that corresponds to a probe of zero-radius) cannot predict the behavior of several polymers, which have similar FFV values but different values of permeability and selectivity. However, simulation has permitted to correlate accurately permeability and selectivity with the accessible free volume to probes of different radii.
Publisher version (URL)http://dx.doi.org/10.1016/j.memsci.2020.117959
Identifiersdoi: 10.1016/j.memsci.2020.117959
issn: 1873-3123
Appears in Collections:(ICTP) Artículos
Files in This Item:
File Description SizeFormat 
accesoRestringido.pdf15,38 kBAdobe PDFThumbnail
Show full item record
Review this work

WARNING: Items in Digital.CSIC are protected by copyright, with all rights reserved, unless otherwise indicated.