How water is organized at a surface and how ions perturb that structure determines many interfacial phenomena. While vibrational spectroscopies such as sum-frequency generation (vSFG) spectroscopy provide much useful insight, a more complete microscopic picture of the interface requires additional complementary approaches such as molecular dynamics simulations. The presentation will describe our efforts to combine vSFG spectroscopy with classical and ab-initio molecular dynamics to understand the interfacial aqueous environment near SiO2 and Al2O3 surfaces. Our studies reveal how the presence of the surface, the specific facet exposed and its state of charge all contribute to determine the local hydrogen-bonding environment. We also address how ions adsorb at these surfaces, the role of ions in determining interfacial water structure and the extent to which they can perturb the hydrogen-bond network, as well as the role of the surface bound hydroxyl groups.

Ion adsorption and perturbations of solvent structure at mineral-aqueous interfaces

2019 Spring National Meeting

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