TY - JOUR AU - Marielle Soniat AU - Meron Tesfaye AU - Amirhossein Mafi AU - Daniel J Brooks AU - Nicholas D Humphrey AU - Lien‐Chun Weng AU - Boris Merinov AU - William A Goddard AU - Adam Z Weber AU - Frances A Houle AB -

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.

BT - Journal of Polymer Science DA - 02/2020 DO - 10.1002/pola.v58.910.1002/pol.20200053 IS - 9 LA - eng N2 -

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.

PY - 2020 SP - 1207 EP - 1228 ST - Journal of Polymer Science T2 - Journal of Polymer Science TI - Permeation of CO2 and N2 through glassy poly(dimethyl phenylene) oxide under steady‐ and presteady‐state conditions VL - 58 SN - 2642-4150 ER -