Tuning the Dielectric Response of Water in Nanoconfinement through Surface Wettability

E Papadopoulou and J Zavadlav and R Podgornik and M Praprotnik and P Koumoutsakos, ACS NANO, 15, 20311-20318 (2021).

DOI: 10.1021/acsnano.1c08512

The tunable polarity of water can be exploited in emerging technologies including catalysis, gas storage, and green chemistry. Recent experimental and theoretical studies have shown that water can be rendered into an effectively apolar solvent under nanoconfinement. We furthermore demonstrate, through molecular simulations, that the static dielectric constant of water can be modified by changing the wettability of the confining material. We find the out-of-plane dielectric response to be highly sensitive to the level of confinement and can be reduced up to 40X , in accordance with experimental data. By altering the surface wettability from superhydrophilic to superhydrophobic, we observe a 36% increase for the out-of-plane and a 31% decrease for the in-plane dielectric constants. Our findings demonstrate the feasibility of tunable water polarity, a phenomenon with great potential for scientific and technological impact.

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