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arXiv · 2306.06571

Rapidly Screening the Correlation Between the Rotational Mobility and the Hydrogen Bonding Strength of Confined Water

Alec A. Beaton·Alexandria Guinness·John M. Franck
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Abstract

Past research has conclusively shown that confined pockets of water exhibit properties that differ from those of unconfined ("bulk") water. The differences between confined water and bulk, as well as between different types of confined water environments impact a far-reaching range of target applications. However, the measurements that discriminate between different variants of confined water tend to rely on sophisticated techniques that frequently involve specialized instrumentation or facilities. Here, we demonstrate a straightforward and automated technique compatible with most NMR spectrometers that can analyze a wide range of nanoporous or mesoporous systems. It generates a 2D plot that correlates the approximate rotational correlation time (from deuterium relaxation measurements) against the approximate average hydrogen bond strength (from the diamagnetic shielding, i.e., chemical shift). The water pools inside reverse micelles (RMs), chosen here as a demonstration system, exhibit a range of properties as the water loading ($w_0$, or water to surfactant molar ratio) changes. Small $w_0$ correspond to severe confinement (isolation of tens to hundreds of water molecules), and as the $w_0$ increases, the RMs grow in size. As a result, measurements of RMs with differently sized water pools ($w_0$) sweep out a characteristic shape in the 2D correlation spectrum. This simple, automated measurement demonstrates striking differences in how the properties of differently confined waters change as the lengthscale of the confinement (controlled in RMs by $w_0$) changes. The results here report on a total of 45 different RM samples prepared with a range of $w_0$, surfactants, dispersants, and guest molecules. This technique should be widely applicable both in terms of facilities where it can be implemented as well as chemical systems to which it applies.

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Alec A. Beaton, Alexandria Guinness, John M. Franck. 2023-06-11. Rapidly Screening the Correlation Between the Rotational Mobility and the Hydrogen Bonding Strength of Confined Water. https://arxiv.org/abs/2306.06571

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