Cavity size, sorption and transport characteristics of thermally rearranged (TR) polymers |
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Authors: | Yingying Jiang Zachary P Smith Anita J Hill |
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Affiliation: | a Department of Chemical Engineering, University of Texas at Austin, Austin, TX 78712, USA b CSIRO Manufacturing and Materials Technology, Private Bag 33, South Cayton MDC, Clayton, Vic. 3169, Australia |
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Abstract: | Within a polymer thin film, free volume elements have a wide range of size and topology. This broad range of free volume element sizes determines the ability for a polymer to perform molecular separations. Herein, six permeable thermally rearranged (TR) polymers and their precursors were studied. Using atomistic models, cavity size (free volume) distributions determined by a combination of molecular dynamics and Monte Carlo methods were consistent with experimental observation that TR polymers are more permeable than their precursors. The cavity size distributions determined by simulation were also consistent with free volume distributions determined by positron annihilation lifetime spectroscopy. The diffusion, solubility and permeation of gases in TR polymers and their precursors were also simulated at 308 K, with results that agree qualitatively with experimental data. |
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Keywords: | TR polymer Cavity size Molecular simulation |
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