Nanoscale water–polymer interactions tune macroscopic diffusivity of water in aqueous poly(ethylene oxide) solutions

Moon, Joshua D.; Webber, Thomas R.; Brown, Dennis Robinson; Richardson, Peter M.; Casey, Thomas M.; Segalman, Rachel A.; Shell, M. Scott; Han, Songi

doi:10.1039/d3sc05377f

Title: Nanoscale water–polymer interactions tune macroscopic diffusivity of water in aqueous poly(ethylene oxide) solutions

Journal Article · 15 January 2024 · Chemical Science

DOI: https://doi.org/10.1039/d3sc05377f · OSTI ID:2281280

Moon, Joshua D. ^[1];

^[1];

^[1]; Casey, Thomas M. ^[1]; Segalman, Rachel A. ^[1]; Shell, M. Scott ^[1]; Han, Songi ^[1]

Univ. of California, Santa Barbara, CA (United States)

The separation and anti-fouling performance of water purification membranes is governed by both macroscopic and molecular-scale water properties near polymer surfaces. However, even for poly(ethylene oxide) (PEO) – ubiquitously used in membrane materials – there is little understanding of whether or how the molecular structure of water near PEO surfaces affects macroscopic water diffusion. Here, we probe both time-averaged bulk and local water dynamics in dilute and concentrated PEO solutions using a unique combination of experimental and simulation tools. Pulsed-Field Gradient NMR and Overhauser Dynamic Nuclear Polarization (ODNP) capture water dynamics across micrometer length scales in sub-seconds to sub-nanometers in tens of picoseconds, respectively. We find that classical models, such as the Stokes–Einstein and Mackie–Meares relations, cannot capture water diffusion across a wide range of PEO concentrations, but that free volume theory can. Our study shows that PEO concentration affects macroscopic water diffusion by enhancing the water structure and altering free volume. ODNP experiments reveal that water diffusivity near PEO is slower than in the bulk in dilute solutions, previously not recognized by macroscopic transport measurements, but the two populations converge above the polymer overlap concentration. Molecular dynamics simulations reveal that the reduction in water diffusivity occurs with enhanced tetrahedral structuring near PEO. Broadly, we find that PEO does not simply behave like a physical obstruction but directly modifies water's structural and dynamic properties. Thus, even in simple PEO solutions, molecular scale structuring and the impact of polymer interfaces is essential to capturing water diffusion, an observation with important implications for water transport through structurally complex membrane materials.

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Research Organization:: Univ. of Texas, Austin, TX (United States)

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

Grant/Contract Number:: SC0019272

OSTI ID:: 2281280

Alternate ID(s):: OSTI ID: 2472333

Journal Information:: Chemical Science, Vol. 15, Issue 7; ISSN 2041-6520

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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