Mapping TpPa-1 covalent organic framework (COF) molecular interactions in mixed solvents via atomistic modeling and experimental study

Barnes, Anastasia M.; Afroz, Mohammad M.; Shin, Yun Kyung; van Duin, Adri C. T.; Li-Oakey, Katie D.

doi:10.1016/j.memsci.2024.122613

Title: Mapping TpPa-1 covalent organic framework (COF) molecular interactions in mixed solvents via atomistic modeling and experimental study

Journal Article · 28 February 2024 · Journal of Membrane Science

DOI: https://doi.org/10.1016/j.memsci.2024.122613 · OSTI ID:2345715

^[1]; Afroz, Mohammad M. ^[2]; Shin, Yun Kyung ^[3]; van Duin, Adri C. T. ^[3];

^[2]

Univ. of Wyoming, Laramie, WY (United States); University of Utah
Univ. of Wyoming, Laramie, WY (United States)
Pennsylvania State Univ., University Park, PA (United States)

Complex solvent environments continue to limit the widespread adoption of organic solvent nanofiltration (OSN) in many chemical industry applications. In this paper we employ a commercially available covalent organic framework (COF), TpPa-1, and force field models to molecularly map separation performance of TpPa-1 membrane in mixed solvents. To minimize time and length scale mismatch between atomistic modeling and experiments, solvent permeance was normalized with water in modeling and experimental results to enable direct comparison. Model outputs, such as organic solvent permeance and solute rejection rate, matched well with filtration results. Since the atomistic models assume that all mass transfer is via through-pore transport, the discrepancies between modeling and experimental results provide insights on the effect of linear polymer defects, adsorption and interstitial mass transfer on polycrystalline COF membrane performance. In sum, force field models can serve as digital twins of COF membranes to simulate separation processes while capturing the effects of COF structure, chemistry, and crystallinity on membrane performance in complex organic solvent environments. Finally, this approach will provide insight into future COF design and synthesis for persisting separation challenges.

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Research Organization:: Univ. of Utah, Salt Lake City, UT (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Energy Efficiency and Renewable Energy (EERE)

Grant/Contract Number:: SC0020100; FE0032048; SC0019285

OSTI ID:: 2345715

Alternate ID(s):: OSTI ID: 2318591

Journal Information:: Journal of Membrane Science, Journal Name: Journal of Membrane Science Vol. 698; ISSN 0376-7388

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
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Title: Mapping TpPa-1 covalent organic framework (COF) molecular interactions in mixed solvents via atomistic modeling and experimental study

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