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Open Access Publications from the University of California

Permeation of CO2 and N2 through glassy poly(dimethyl phenylene) oxide under steady- and presteady-state conditions

  • Author(s): Soniat, M;
  • Tesfaye, M;
  • Mafi, A;
  • Brooks, DJ;
  • Humphrey, ND;
  • Weng, LC;
  • Merinov, B;
  • Goddard, WA;
  • Weber, AZ;
  • Houle, FA
  • et al.

Glassy polymers are often used for gas separations because of their high selectivity. Although the dual-mode permeation model correctly fits their sorption and permeation isotherms, its physical interpretation is disputed, and it does not describe permeation far from steady state, a condition expected when separations involve intermittent renewable energy sources. To develop a more comprehensive permeation model, we combine experiment, molecular dynamics, and multiscale reaction–diffusion modeling to characterize the time-dependent permeation of N2 and CO2 through a glassy poly(dimethyl phenylene oxide) membrane, a model system. Simulations of experimental time-dependent permeation data for both gases in the presteady-state and steady-state regimes show that both single- and dual-mode reaction–diffusion models reproduce the experimental observations, and that sorbed gas concentrations lag the external pressure rise. The results point to environment-sensitive diffusion coefficients as a vital characteristic of transport in glassy polymers.

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