Investigation of CO 2-induced plasticization in fluorinated polyimide membranes via molecular simulation

Sadiye Velioǧlu, M. Göktuǧ Ahunbay*, S. Birgül Tantekin-Ersolmaz

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85 Atıf (Scopus)

Özet

Molecular simulation techniques are used to estimate the correlations between the structural properties (d-spacing, glass transition temperature, fractional free volume, etc.) and plasticization of 6FDA-ODA, 6FDA-DPX and 6FDA-DAM polyimides (6FDA: 4,4-hexafluoroisopropylidene-diphthalic anhydride; DAM: 2,4,6-trimethyl-m-phenylene diamine; DPX: 2,5-dimethyl-p-phenylenediamine; ODA: 4,4-oxydianiline) induced by CO 2 sorption. Calculated structural properties were in good agreement with the experimental results available in the literature. The plasticization behavior was reproduced through sorption-relaxation cycles that yielded sorption coefficients estimated within the same order of magnitude as the experimental results. Sorption induced changes in the polymer matrices were investigated through radial distribution function and accessible free volume analyses. Results showed that plasticization resistance decreases with increasing accessibility of CO 2 molecules to the polyimide backbone. Furthermore, CO 2 sorption capacities of the three polyimides are proportional to the fractional free volume of the swollen polymer matrices, and the degree of plasticization can be predicted from the backbone flexibility of the polyimide chains.

Orijinal dilİngilizce
Sayfa (başlangıç-bitiş)217-227
Sayfa sayısı11
DergiJournal of Membrane Science
Hacim417-418
DOI'lar
Yayın durumuYayınlandı - 1 Kas 2012

Finansman

This work was supported in part by the Scientific and Technological Research Council of Turkey-TUBITAK (Grant# 106M339 ) and the National Center for High Performance Computing (Grant# 10932010 ). We thank Professor William J. Koros from Georgia Institute of Technology for valuable suggestions and comments on the manuscript.

FinansörlerFinansör numarası
National Center for High Performance Computing10932010
Scientific and Technological Research Council of Turkey-TUBITAK106M339

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