Molecular dynamics study of carbon dioxide and nitrogen selectivity through poly[bis((methoxyethoxy)ethoxy)phosphazene] (MEEP) membrane

Lee, Hyeonseok; Klaehn, John R.; Orme, Christopher J.; McNally, Joshua S.; Wilson, Aaron D.; Stewart, Frederick F.; Adhikari, Birendra

doi:10.1016/j.ces.2023.119480

Molecular dynamics study of carbon dioxide and nitrogen selectivity through poly[bis((methoxyethoxy)ethoxy)phosphazene] (MEEP) membrane

Journal Article · Tue Nov 07 00:00:00 EST 2023 · Chemical Engineering Science

DOI:https://doi.org/10.1016/j.ces.2023.119480· OSTI ID:2274765

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Idaho National Laboratory (INL), Idaho Falls, ID (United States)

Here, a molecular dynamics simulation model was developed to comprehensively understand carbon dioxide over nitrogen (CO₂/N₂) selectivity through polyphosphazene-based membrane comprising of poly[bis((methoxyethoxy)ethoxy)phosphazene] (MEEP) selective layer at the molecular level. The effects of temperature, pressure, and initial feed gas composition on the CO₂ transport on a polymer membrane were studied. The computed free energy and density profile of the permeating gas mixture exhibited that CO₂ molecules express higher interactions with the membrane than N₂ molecules, resulting in higher CO₂/N₂ selectivity. Statistical analysis of gas molecules (CO₂, water (H₂O), and N₂) transportation suggested that hydro- and CO₂-philic functional groups in the membrane significantly impact CO₂ permeability and CO₂/N₂ selectivity. This study suggested that Lewis acid–base and hydrogen bonding combinations contribute to CO₂ permeation and CO₂/N₂ selectivity. An equal CO₂/N₂ selectivity was observed with and without water vapor in the feed gas suggesting that water does not hinder CO₂ transport through the membrane.

View Accepted Manuscript (DOE)

Research Organization:: Idaho National Laboratory (INL), Idaho Falls, ID (United States)

Sponsoring Organization:: USDOE; USDOE Laboratory Directed Research and Development (LDRD) Program

Grant/Contract Number:: AC07-05ID14517

OSTI ID:: 2274765

Alternate ID(s):: OSTI ID: 2368942

Report Number(s):: INL/JOU--23-72481-Revision-0

Journal Information:: Chemical Engineering Science, Journal Name: Chemical Engineering Science Vol. 284; ISSN 0009-2509

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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36 MATERIALS SCIENCE
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
42 ENGINEERING
54 ENVIRONMENTAL SCIENCES
CO2 capture
CO2/N2 selectivity
Lewis acid−base interaction
hydrogen bonding
polyphosphazene membrane

Molecular dynamics study of carbon dioxide and nitrogen selectivity through poly[bis((methoxyethoxy)ethoxy)phosphazene] (MEEP) membrane

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