Journal
ACS APPLIED MATERIALS & INTERFACES
Volume 13, Issue 35, Pages 42164-42175Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acsami.1c10866
Keywords
covalent organic framework; COF; solid-liquid interactions; organic solvent nanofiltration; reactive force field molecular dynamics; ReaxFF
Funding
- U.S. Department of Energy, Office of Basic Energy Sciences-BES [DE-SC0020100]
- University of Wyoming's School of Energy Resources Carbon Engineering Initiative
- Center for Produced Water Management
- University of Wyoming Office of Water Programs
- Multi-Scale Fluid-Solid Interactions in Architected and Natural Materials (MUSE), an Energy Frontier Research Center - U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy under the Basic Energy Sciences Program [DE-SC0019285]
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Interactions among ions, molecules, and confining solid surfaces play a crucial role in achieving high permeance and selectivity in selectively permeable barriers. Using COFs, researchers have demonstrated unprecedented organic solvent nanofiltration separation performance, providing insights for future material design and synthesis.
Interactions among ions, molecules, and confining solid surfaces are universally challenging and intriguing topics. Lacking a molecular-level understanding of such interactions in complex organic solvents perpetuates the intractable challenge of simultaneously achieving high permeance and selectivity in selectively permeable barriers. Two-dimensional covalent organic frameworks (COFs) have demonstrated ultrahigh permeance, high selectivity, and stability in organic solvents. Using reactive force field molecular dynamics modeling and direct experimental comparisons of an imine-linked carboxylated COF (C-COF), we demonstrate that unprecedented organic solvent nanofiltration separation performance can be accomplished by the well-aligned, highly crystalline pores. Furthermore, we show that the effective, as opposed to designed, pore size and solvated solute radii can change dramatically with the solvent environment, providing insights into complex molecular interactions and enabling future application-specific material design and synthesis.
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