5 years ago

Quantifying the Molecular-Scale Aqueous Response to the Mica Surface

Quantifying the Molecular-Scale Aqueous Response to the Mica Surface
Christopher J. Mundy, Jaehun Chun, Jim Pfaendtner, Arushi Prakash
Modeling assembly at surfaces requires an understanding of the interactions between solutes, solvents, and surfaces at multiple scales. We investigated the solvent response (water structure and orientation) to a dielectric surface (mica) using density functional theory. A different water structure is engendered by replacing naturally occurring surface ions (K+) with H3O+. We also validate classical models for the mica surface (CLAYFF) against DFT predictions. The detailed microscopic response of water to mica can be used as input into continuum models for the total interactions between two mica surfaces supporting a strong correlation between physicochemical phenomena at different scales.

Publisher URL: http://dx.doi.org/10.1021/acs.jpcc.7b03229

DOI: 10.1021/acs.jpcc.7b03229

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