Hantal, György; Kolafa, Jiří; Sega, Marcello; Jedlovszky, Pál; (2023) Polarization effects at the surface of aqueous alkali halide solutions. Journal of Molecular Liquids , 385 , Article 122333. 10.1016/j.molliq.2023.122333.

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Abstract

The polarizability of ions, with its strong influence on their surface affinity, is one of the crucial pieces of the complex puzzle that determines the surface properties of electrolyte solutions. Here, we investigate the electrical and structural properties of alkali halide solutions at a concentration of about 1.3 M using molecular dynamics simulations of polarizable water and ions models. We show that capillary fluctuations have a dramatic impact on the sampled quantities and that without removing their smearing effect, it would be impossible to resolve the local structure of the interfacial region. This procedure allows us to investigate in detail the dependence of the permanent and induced dipoles on the distance from the interface. The enhanced resolution gives us access to the surface charges, estimated using the Gouy-Chapman theory, despite the Debye length being shorter than the amplitude of capillary fluctuations.

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