Dielectric Properties of Water in Charged Nanopores

Underwood, Thomas R.; Bourg, Ian C.

doi:10.1021/acs.jpcb.1c09688

Title: Dielectric Properties of Water in Charged Nanopores

Journal Article · 31 March 2022 · Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry

DOI: https://doi.org/10.1021/acs.jpcb.1c09688 · OSTI ID:1909576

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Princeton Univ., NJ (United States); Princeton University
Princeton Univ., NJ (United States)

In this study, we examine the spectral dielectric properties of liquid water in charged nanopores over a wide range of frequencies (0.3 GHz to 30 THz) and pore widths (0.3 to 5 nm). This has been achieved using classical molecular dynamics simulations of hydrated Na-smectite, the prototypical swelling clay mineral. We observe a drastic (20-fold) and anisotropic decrease in the static relative permittivity of the system as the pore width decreases. This large decrement in static permittivity reflects a strong attenuation of the main Debye relaxation mode of liquid water. Remarkably, this strong attenuation entails very little change in the time scale of the collective relaxation. Our results indicate that water confined in charged nanopores is a distinct solvent with a much weaker collective nature than bulk liquid water, in agreement with recent observations of water in uncharged nanopores. Finally, we observe remarkable agreement between the dielectric properties of the simulated clay system against a compiled set of soil samples at various volumetric water contents. Furthermore, this implies that saturation may not be the sole property dictating the dielectric properties of soil samples, rather that the pore-size distribution of fully saturated nanopores may also play a critically important role.

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Research Organization:: Princeton Univ., NJ (United States)

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

Grant/Contract Number:: SC0018419; AC02-05CH11231

OSTI ID:: 1909576

Alternate ID(s):: OSTI ID: 1970679

Journal Information:: Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry, Journal Name: Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry Journal Issue: 14 Vol. 126; ISSN 1520-6106

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
water
clay
nano-confinement
broadband dielectric spectroscopy
hydrogen bond network
dipole reorientation dynamics
electrical conductivity
insulators
nanopores
solvates

Title: Dielectric Properties of Water in Charged Nanopores

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