Our recent AIMD (Ab Initio Molecular Dynamics) simulations of electrolytes (e.g. KCl, NaCl, KI, H3O+, OH-) at the air-water and mineral-water interfaces (e.g. quartz, amorphous silica, alumina, cobalt) will be presented. The dynamics allow investigate the location of the electrolytes at the interface, i.e. within the BIL (Binding Interfacial Layer) or within the DL (Diffuse Layer), see Phys. Chem. Chem. Phys. 20:5190 (2018) for the definition and identification of BIL and DL at any interface. We will in particular show how the electrolytes can be accommodated in the 2D-HBond-Network existing at the air-water interface (see J. Phys. Chem. Letters. 8:3133 (2017) for this specific network) as well as within the BIL at mineral-water interfaces. Vibrational SFG (Sum Frequency Generation) spectroscopy can be extracted from the AIMD simulations, and the signatures can be dissected band per band in terms of molecular assignments. We will hence make the link in between the SFG features at the electrolytic interfaces and the location/solvation structures of the electrolytes.

Electrolytes at air-water and mineral-water interfaces: Structure and SFG spectroscopy by AIMD simulations

2019 Spring National Meeting

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