@article{32406,
  author = {Marielle Soniat and Meron Tesfaye and Amirhossein Mafi and Daniel J Brooks and Nicholas D Humphrey and Lien-Chun Weng and Boris Merinov and William A Goddard and Adam Z Weber and Frances A Houle},
  title = {Permeation of CO<sub>2</sub> and N<sub>2</sub> through glassy poly(dimethyl phenylene) oxide under steady- and presteady-state conditions},
  abstract = {<p><span>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{\textendash}diffusion modeling to characterize the time-dependent permeation of N</span><span>2</span><span>\&nbsp;and CO</span><span>2</span><span>\&nbsp;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{\textendash}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.</span></p>},
  year = {2020},
  booktitle = {Journal of Polymer Science},
  journal = {Journal of Polymer Science},
  series = {Journal of Polymer Science},
  volume = {58},
  pages = {1207 - 1228},
  month = {02/2020},
  issn = {2642-4150},
  doi = {10.1002/pola.v58.910.1002/pol.20200053},
  language = {eng},
}