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Title: Permeation of CO 2 and N 2 through glassy poly(dimethyl phenylene) oxide under steady- and presteady-state conditions

Abstract

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 N 2 and CO 2 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.

Authors:
ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [3];  [3]; ORCiD logo [3];  [2]; ORCiD logo [3]; ORCiD logo [3]; ORCiD logo [1]; ORCiD logo [1]
  1. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
  2. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Univ. of California, Berkeley, CA (United States)
  3. California Institute of Technology (CalTech), Pasadena, CA (United States). Beckman Inst.
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); National Science Foundation (NSF)
OSTI Identifier:
1605273
Alternate Identifier(s):
OSTI ID: 1602092
Grant/Contract Number:  
[AC02-05CH11231; SC0004993; 07.23.CS.15; DGE 1106400]
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Polymer Science
Additional Journal Information:
[Journal Name: Journal of Polymer Science]; Journal ID: ISSN 2642-4150
Country of Publication:
United States
Language:
English

Citation Formats

Soniat, Marielle, Tesfaye, Meron, Mafi, Amirhossein, Brooks, Daniel J., Humphrey, Nicholas D., Weng, Lien‐Chun, Merinov, Boris, Goddard, William A., Weber, Adam Z., and Houle, Frances A. Permeation of CO2 and N 2 through glassy poly(dimethyl phenylene) oxide under steady- and presteady-state conditions. United States: N. p., 2020. Web. doi:10.1002/pol.20200053.
Soniat, Marielle, Tesfaye, Meron, Mafi, Amirhossein, Brooks, Daniel J., Humphrey, Nicholas D., Weng, Lien‐Chun, Merinov, Boris, Goddard, William A., Weber, Adam Z., & Houle, Frances A. Permeation of CO2 and N 2 through glassy poly(dimethyl phenylene) oxide under steady- and presteady-state conditions. United States. doi:10.1002/pol.20200053.
Soniat, Marielle, Tesfaye, Meron, Mafi, Amirhossein, Brooks, Daniel J., Humphrey, Nicholas D., Weng, Lien‐Chun, Merinov, Boris, Goddard, William A., Weber, Adam Z., and Houle, Frances A. Fri . "Permeation of CO2 and N 2 through glassy poly(dimethyl phenylene) oxide under steady- and presteady-state conditions". United States. doi:10.1002/pol.20200053.
@article{osti_1605273,
title = {Permeation of CO2 and N 2 through glassy poly(dimethyl phenylene) oxide under steady- and presteady-state conditions},
author = {Soniat, Marielle and Tesfaye, Meron and Mafi, Amirhossein and Brooks, Daniel J. and Humphrey, Nicholas D. and Weng, Lien‐Chun and Merinov, Boris and Goddard, William A. and Weber, Adam Z. and Houle, Frances A.},
abstractNote = {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.},
doi = {10.1002/pol.20200053},
journal = {Journal of Polymer Science},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {2}
}

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