Permeation of CO2 and N 2 through glassy poly(dimethyl phenylene) oxide under steady- and presteady-state conditions

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.

doi:10.1002/pol.20200053

Title: Permeation of CO₂ 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 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.

Authors:

^[1];

^[2];

^[3]; Brooks, Daniel J. ^[3];

^[3]; Weng, Lien‐Chun ^[2];

^[3];

^[1];

^[1]

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Univ. of California, Berkeley, CA (United States)
California Institute of Technology (CalTech), Pasadena, CA (United States). Beckman Inst.

Publication Date:: Fri Feb 28 00:00:00 EST 2020

Research Org.:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES); 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 Volume: 58; Journal Issue: 9; Journal ID: ISSN 2642-4150

Publisher:: Wiley

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

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.

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                    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.  https://doi.org/10.1002/pol.20200053

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                    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.  https://doi.org/10.1002/pol.20200053.  https://www.osti.gov/servlets/purl/1605273.

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@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       = 9,

  volume       = 58,

  place        = {United States},

  year         = {Fri Feb 28 00:00:00 EST 2020},

  month        = {Fri Feb 28 00:00:00 EST 2020}

}

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Sorption and transport of CO sub 2 and CH sub 4 in chemically modified poly(phenylene oxide)

Miscellaneous Story, B J

The sorption and transport of CO{sub 2} and CH{sub 4} in poly(phenylene oxide) (PPO) and several of its derivatives are reported. Three modified PPO's were synthesized, containing carboxyl, methyl esterified carboxyl, and bromine substitutents. The carbonyl-containing derivatives, substituted at the methyl side chain site of the PPO backbone, were chosen to increase the CO{sub 2}/CH{sub 4} solubility selectivity of PPO. The brominated PPO, substituted at the phenylene ring position, was prepared in order to study the effect of substitution position on the permselective properties of the polymer. The permeability of CO{sub 2} in the methyl-substituted PPO series was less thanmore »« less
Mechanisms of gas permeation through polymer membranes. Progress report, July 1, 1985-May 31, 1986. [CH/sub 4/, C/sub 2/H/sub 6/, n-C/sub 4/H/sub 10/, CO/sub 2/ in poly(n-butyl methacrylate)]

Technical Report Stern, S A ; Vakil, U ; Zhou, S

The work described is concerned with the significant changes in these mechanisms in the glass-transition range. Permeability, diffusion, and solubility coefficients for CH/sub 4/, C/sub 2/H/sub 4/, C/sub 2/H/sub 6/, and n-C/sub 4/H/sub 10/ in poly(n-butyl methacrylate) (PnBMA) were determined at pressures up to 25 atm and from -14/sup 0/ to 50/sup 0/C. Solubility was also determined for CO/sub 2/ in PnBMA at pressures up to 25 atm and at -10/sup 0/ and 30/sup 0/C. No significant changes were observed in the pressure (or concentration) and temperature dependence of the permeability, diffusion, and solubility coefficients for CH/sub 4/, C/sub 2/H/submore »« less
Mechanisms of gas permeation through polymer membranes: Final report for period December 1, 1986-March 15, 1987

Technical Report Stern, S A

Objectives of this project are to investigate the mechanisms of transport of small molecules in and through nonporous polymer membranes, as well as the dependence of these mechanisms on polymer structure. Diffusion and permeability coefficients for Ar, CO/sub )2/), CH/sub )4/), C/sub )2/)H/sub )4/), C/sub )3/)H/sub )8/), CF/sub )4/), SF/sub )6/), and C/sub )2/)H/sub )2/)F/sub )2/) in polyethylene were determined in the temperature range from 5)degree) to 50)degree)C and at pressures up to 15-50 atm. Diffusion coefficients and solubility coefficients were determined from high-pressure absorption measurements. The coefficients were required for the determination of free-volume parameters, which were used tomore »« less

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Title: Permeation of CO2 and N 2 through glassy poly(dimethyl phenylene) oxide under steady- and presteady-state conditions

Abstract

Citation Formats

Molecular simulation of small molecule diffusion and solution in dense amorphous polysiloxanes and polyimides journal, June 2000

Mass Accommodation of Water: Bridging the Gap Between Molecular Dynamics Simulations and Kinetic Condensation Models journal, January 2013

Gas sorption and transport in poly(phenylene oxide) and comparisons with other glassy polymers journal, August 1982

Determination of coupled acid catalysis-diffusion processes in a positive-tone chemically amplified photoresist journal, January 2000

Powering the planet: Chemical challenges in solar energy utilization journal, October 2006

Inert Gas Scattering from Liquid Hydrocarbon Microjets journal, August 2013

Predictive simulation of non-steady-state transport of gases through rubbery polymer membranes journal, January 2018

On pressure dependence of the parameters of the dual-mode sorption model journal, January 1996

Permeation and plasticization behavior of glassy polymers: a WAXD interpretation journal, July 1992

Sorption and transport of various gases in polycarbonate journal, January 1977

Effect of isopropylidene replacement on gas transport properties of polycarbonates journal, May 1991

Integrated Modeling Program, Applied Chemical Theory (IMPACT) journal, January 2005

Sorptive dilation and relaxational processes in glassy polymer/gas systems—I. Poly(sulfone) and poly(ether sulfone) journal, October 1998

Effect of structural symmetry on gas transport properties of polysulfones journal, June 1992

Polymer electrolyte membranes for the direct methanol fuel cell: A review journal, January 2006

Fast Parallel Algorithms for Short-Range Molecular Dynamics journal, March 1995

Physical aging of thin glassy polymer films: Free volume interpretation journal, June 2006

P-LINCS: A Parallel Linear Constraint Solver for Molecular Simulation journal, December 2007

Molecular simulation of gas permeability: poly(2,6-dimethyl-1,4-phenylene oxide) journal, October 1998

Transport of gases in unmodified and arylbrominated 2,6-dimethyl- 1,4-poly (phenylene oxide) journal, December 1987

Gas separation using polymer membranes: an overview journal, November 1994

Scalable Algorithms for Molecular Dynamics Simulations on Commodity Clusters conference, November 2006

Near-Unity Mass Accommodation Coefficient of Organic Molecules of Varying Structure journal, October 2014

GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers journal, September 2015

GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit journal, February 2013

Kinematics and dynamics of atomic-beam scattering on liquid and self-assembled monolayer surfaces journal, January 2012

Molecular Dynamics Study of Carbon Dioxide Sorption and Plasticization at the Interface of a Glassy Polymer Membrane journal, March 2013

Permeability and solubility of carbon dioxide in different glassy polymer systems with and without plasticization journal, October 2013

Oxygen Sorption in Glassy Polymers Studied at the Molecular Level journal, November 2009

Plasticization behavior in polymers of intrinsic microporosity (PIM-1): A simulation study from combined Monte Carlo and molecular dynamics journal, November 2018

Prediction of Absolute Solvation Free Energies using Molecular Dynamics Free Energy Perturbation and the OPLS Force Field journal, April 2010

PLUMED 2: New feathers for an old bird journal, February 2014

Water sorption, desorption and transport in Nafion membranes journal, September 2007

Sorption and partial molar volume of small molecules in glassy polymers journal, December 1992

Gas permeation properties of phenylene oxide polymers journal, January 1998

Sorption in glassy polymers journal, April 1991

Diffusion and Sorption of Methanol and Water in Nafion Using Time-Resolved Fourier Transform Infrared−Attenuated Total Reflectance Spectroscopy journal, November 2007

Monitoring multicomponent transport using in situ ATR FTIR spectroscopy journal, March 2018

Gas sorption and transport in UV-irradiated poly(2,6-dimethyl-1,4-phenylene oxide) films journal, January 1998

Analysis of dual-mode model parameters for gas sorption in glassy polymers journal, May 2005

CO 2 Sorption Induced Dilation in Polysulfone: Comparative Analysis of Experimental and Molecular Modeling Results journal, December 2006

Swelling and Diffusion during Methanol Sorption into Hydrated Nafion journal, August 2018

Sorption and transport of CO2 and CH4 in chemically modified poly(phenylene oxide) journal, March 1992

The solution-diffusion model: a review journal, November 1995

Gas transport properties of biphenol polysulfones journal, July 1992

Materials Science of Membranes for Gas and Vapor Separation book, June 2006

Gas transport properties of polyphenylene ethers journal, October 1993

Canonical sampling through velocity rescaling journal, January 2007

Molecular Dynamics Simulations of Water Permeation across Nafion Membrane Interfaces journal, July 2014

Probing theα-Helical Structural Stability of Stapled p53 Peptides: Molecular Dynamics Simulations and Analysis journal, April 2010

Polymer Free Volume and Its Connection to the Glass Transition journal, May 2016

Probing the microstructure of Nafion-117 using positron annihilation spectroscopy journal, April 1997

Adsorption of Atmospheric Gases at the Air−Water Interface. I. NH 3 journal, January 1999

Effect of molecular weight and temperature on physical aging of thin glassy poly(2,6-dimethyl-1,4-phenylene oxide) films journal, January 2007

Volume Change of Glassy Polymers by Sorption of Small Molecules and Its Relation to the Intermolecular Space journal, December 1997

Gas–Surface Scattering Dynamics of CO 2 , NO 2 , and O 3 in Collisions with Model Organic Surfaces journal, June 2011

Structure and gas permeability of silylated polyphenylene oxide journal, July 1992

Free Volume Distributions in Ultrahigh and Lower Free Volume Polymers: Comparison between Molecular Modeling and Positron Lifetime Studies journal, March 2002

Discrete simulation methods in combustion kinetics journal, December 1974

Investigation on CO2-induced plasticization in polycarbonate membrane using positron annihilation lifetime spectroscopy journal, November 2010

The effect of structural isomerism on carbon dioxide sorption and plasticization at the interface of a glassy polymer membrane journal, June 2014

An overview of current issues in the uptake of atmospheric trace gases by aerosols and clouds journal, January 2010

Molecular Dynamics Simulation of Sub-Transition for Polyethersulfone journal, April 2001

Effect of antiplasticization on gas sorption and transport. II. Poly(phenylene oxide) journal, May 1987

Scaled Effective Solvent Method for Predicting the Equilibrium Ensemble of Structures with Analysis of Thermodynamic Properties of Amorphous Polyethylene Glycol–Water Mixtures journal, January 2013

Effect of antiplasticization on gas sorption and transport. III. Free volume interpretation journal, May 1987

Quantitative analysis of gaseous diffusion in glassy polymers journal, October 1970

A smooth particle mesh Ewald method journal, November 1995

Unified Dual Mode Description of Small Molecule Sorption and Desorption Kinetics in a Glassy Polymer journal, August 2009

A general method for numerically simulating the stochastic time evolution of coupled chemical reactions journal, December 1976

Development and characterization of homopolymers and copolymers from the family of polyphenylene oxides journal, January 2007

Nonequilibrium Lattice Fluids: A Predictive Model for the Solubility in Glassy Polymers journal, January 1996

Detailed-atomistic molecular modeling of small molecule diffusion and solution processes in polymeric membrane materials journal, July 2000

Macroscopic Volume Changes versus Changes of Free Volume As Determined by Positron Annihilation Spectroscopy for Polycarbonate and Polystyrene journal, June 2001

Subnanometer hole properties of CO2-exposed polysulfone studied by positron annihilation lifetime spectroscopy journal, December 1998

Simple kinetic models from Arrhenius to the computer journal, June 1974

Instantaneous Liquid Interfaces journal, February 2010

Title: Permeation of CO₂ and N ₂ through glassy poly(dimethyl phenylene) oxide under steady- and presteady-state conditions

Molecular simulation of small molecule diffusion and solution in dense amorphous polysiloxanes and polyimides
journal, June 2000

Mass Accommodation of Water: Bridging the Gap Between Molecular Dynamics Simulations and Kinetic Condensation Models
journal, January 2013

Gas sorption and transport in poly(phenylene oxide) and comparisons with other glassy polymers
journal, August 1982

Determination of coupled acid catalysis-diffusion processes in a positive-tone chemically amplified photoresist
journal, January 2000

Powering the planet: Chemical challenges in solar energy utilization
journal, October 2006

Inert Gas Scattering from Liquid Hydrocarbon Microjets
journal, August 2013

Predictive simulation of non-steady-state transport of gases through rubbery polymer membranes
journal, January 2018

On pressure dependence of the parameters of the dual-mode sorption model
journal, January 1996

Permeation and plasticization behavior of glassy polymers: a WAXD interpretation
journal, July 1992

Sorption and transport of various gases in polycarbonate
journal, January 1977

Effect of isopropylidene replacement on gas transport properties of polycarbonates
journal, May 1991

Integrated Modeling Program, Applied Chemical Theory (IMPACT)
journal, January 2005

Sorptive dilation and relaxational processes in glassy polymer/gas systems—I. Poly(sulfone) and poly(ether sulfone)
journal, October 1998

Effect of structural symmetry on gas transport properties of polysulfones
journal, June 1992

Polymer electrolyte membranes for the direct methanol fuel cell: A review
journal, January 2006

Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995

Physical aging of thin glassy polymer films: Free volume interpretation
journal, June 2006

P-LINCS: A Parallel Linear Constraint Solver for Molecular Simulation
journal, December 2007

Molecular simulation of gas permeability: poly(2,6-dimethyl-1,4-phenylene oxide)
journal, October 1998

Transport of gases in unmodified and arylbrominated 2,6-dimethyl- 1,4-poly (phenylene oxide)
journal, December 1987

Gas separation using polymer membranes: an overview
journal, November 1994

Scalable Algorithms for Molecular Dynamics Simulations on Commodity Clusters
conference, November 2006

Near-Unity Mass Accommodation Coefficient of Organic Molecules of Varying Structure
journal, October 2014

GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers
journal, September 2015

GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit
journal, February 2013

Kinematics and dynamics of atomic-beam scattering on liquid and self-assembled monolayer surfaces
journal, January 2012

Molecular Dynamics Study of Carbon Dioxide Sorption and Plasticization at the Interface of a Glassy Polymer Membrane
journal, March 2013

Permeability and solubility of carbon dioxide in different glassy polymer systems with and without plasticization
journal, October 2013

Oxygen Sorption in Glassy Polymers Studied at the Molecular Level
journal, November 2009

Plasticization behavior in polymers of intrinsic microporosity (PIM-1): A simulation study from combined Monte Carlo and molecular dynamics
journal, November 2018

Prediction of Absolute Solvation Free Energies using Molecular Dynamics Free Energy Perturbation and the OPLS Force Field
journal, April 2010

PLUMED 2: New feathers for an old bird
journal, February 2014

Water sorption, desorption and transport in Nafion membranes
journal, September 2007

Sorption and partial molar volume of small molecules in glassy polymers
journal, December 1992

Gas permeation properties of phenylene oxide polymers
journal, January 1998

Sorption in glassy polymers
journal, April 1991

Diffusion and Sorption of Methanol and Water in Nafion Using Time-Resolved Fourier Transform Infrared−Attenuated Total Reflectance Spectroscopy
journal, November 2007

Monitoring multicomponent transport using in situ ATR FTIR spectroscopy
journal, March 2018

Gas sorption and transport in UV-irradiated poly(2,6-dimethyl-1,4-phenylene oxide) films
journal, January 1998

Analysis of dual-mode model parameters for gas sorption in glassy polymers
journal, May 2005

CO ₂ Sorption Induced Dilation in Polysulfone: Comparative Analysis of Experimental and Molecular Modeling Results
journal, December 2006

Swelling and Diffusion during Methanol Sorption into Hydrated Nafion
journal, August 2018

Sorption and transport of CO2 and CH4 in chemically modified poly(phenylene oxide)
journal, March 1992

The solution-diffusion model: a review
journal, November 1995

Gas transport properties of biphenol polysulfones
journal, July 1992

Materials Science of Membranes for Gas and Vapor Separation
book, June 2006

Gas transport properties of polyphenylene ethers
journal, October 1993

Canonical sampling through velocity rescaling
journal, January 2007

Molecular Dynamics Simulations of Water Permeation across Nafion Membrane Interfaces
journal, July 2014

Probing theα-Helical Structural Stability of Stapled p53 Peptides: Molecular Dynamics Simulations and Analysis
journal, April 2010

Polymer Free Volume and Its Connection to the Glass Transition
journal, May 2016

Probing the microstructure of Nafion-117 using positron annihilation spectroscopy
journal, April 1997

Adsorption of Atmospheric Gases at the Air−Water Interface. I. NH ₃
journal, January 1999

Effect of molecular weight and temperature on physical aging of thin glassy poly(2,6-dimethyl-1,4-phenylene oxide) films
journal, January 2007

Volume Change of Glassy Polymers by Sorption of Small Molecules and Its Relation to the Intermolecular Space
journal, December 1997

Gas–Surface Scattering Dynamics of CO ₂ , NO ₂ , and O ₃ in Collisions with Model Organic Surfaces
journal, June 2011

Structure and gas permeability of silylated polyphenylene oxide
journal, July 1992

Free Volume Distributions in Ultrahigh and Lower Free Volume Polymers: Comparison between Molecular Modeling and Positron Lifetime Studies
journal, March 2002

Discrete simulation methods in combustion kinetics
journal, December 1974

Investigation on CO2-induced plasticization in polycarbonate membrane using positron annihilation lifetime spectroscopy
journal, November 2010

The effect of structural isomerism on carbon dioxide sorption and plasticization at the interface of a glassy polymer membrane
journal, June 2014

An overview of current issues in the uptake of atmospheric trace gases by aerosols and clouds
journal, January 2010

Molecular Dynamics Simulation of Sub-Transition for Polyethersulfone
journal, April 2001

Effect of antiplasticization on gas sorption and transport. II. Poly(phenylene oxide)
journal, May 1987

Scaled Effective Solvent Method for Predicting the Equilibrium Ensemble of Structures with Analysis of Thermodynamic Properties of Amorphous Polyethylene Glycol–Water Mixtures
journal, January 2013

Effect of antiplasticization on gas sorption and transport. III. Free volume interpretation
journal, May 1987

Quantitative analysis of gaseous diffusion in glassy polymers
journal, October 1970

A smooth particle mesh Ewald method
journal, November 1995

Unified Dual Mode Description of Small Molecule Sorption and Desorption Kinetics in a Glassy Polymer
journal, August 2009

A general method for numerically simulating the stochastic time evolution of coupled chemical reactions
journal, December 1976

Development and characterization of homopolymers and copolymers from the family of polyphenylene oxides
journal, January 2007

Nonequilibrium Lattice Fluids: A Predictive Model for the Solubility in Glassy Polymers
journal, January 1996

Detailed-atomistic molecular modeling of small molecule diffusion and solution processes in polymeric membrane materials
journal, July 2000

Macroscopic Volume Changes versus Changes of Free Volume As Determined by Positron Annihilation Spectroscopy for Polycarbonate and Polystyrene
journal, June 2001

Subnanometer hole properties of CO2-exposed polysulfone studied by positron annihilation lifetime spectroscopy
journal, December 1998

Simple kinetic models from Arrhenius to the computer
journal, June 1974

Instantaneous Liquid Interfaces
journal, February 2010