Molecular simulations of physical aging in polymer membrane materials

Article Abstract:

The cavity size distributions of as-cast and aged poly(1-trimethylsilyl-1-propyne) (PTMSP) membranes are calculated by using the cavity energetic sizing algorithm (CESA) algorithm to investigate the physical behavior of PTMSP. Computer simulations have showed the decrease of permeability and the increase of permeability selectivity in PTMSP membranes with physical aging, where the reduction in gas permeability with physical aging has resulted from the decrease of diffusion coefficients.

Australia, Science & research, Research, Molecules, Molecular modeling

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Ordering in asymmetric block copolymer films by a compressible fluid

Article Abstract:

The morphological structures of asymmetric poly(ethylene oxide)-b-poly(1,1'-dihydroperflurooctyl methacrylate) (PEO-b-PFOMA) thin films are examined upon annealing in a compressible fluid, supercritical C[O.sub.2]. The strong affinity between PFOMA and C[O.sub.2] is found which induce phase segregation when annealing PEO-b-PFOMA films at the same temperature as compared with vacuum.

Thermal properties, Annealing, Structure, Copolymers, Methyl groups, Methyl compounds

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Molecular simulation and experimental study of substituted polyacetylenes: Fractional free volume, cavity size distributions and diffusion coefficients

Article Abstract:

Glassy, disubstituted acetylene-based polymers, which exhibit extremely high gas permeabilities and high vapor/gas selectivities, which is quite unusual for conventional glassy polymers such as polysulfone is presented. It is observed that cavity size distributions of both polymers are obtained by using an energetic-based algorithm.

Chemical reactions, Acetylene

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