Teresa Head-Gordon

Many redox and organic reactions are reported to occur significantly faster in water microdroplets than in the bulk phase when forming interfaces with air or oil. Using an electrostatic embedding scheme I will first show that water droplets forming interfaces with air acquire net charge that makes them highly reactive, and for which ionization of electrons from hydroxide ions can be near barrierless well below the Rayleigh limit. Next I will describe the use of electric fields as an embedding approach for CCSD(T) modeling of Raman spectroscopy, allowing us to model solute-correlated Raman spectroscopy to explain oil-in-water emulsion stability. I will also show that a true quantum mechanical definition of charge transfer, in which forward and backward charge transfer are energy lowering processes that must be described, plays a negligible role in explaining oil-water emulsion stability and is not the origin of observed blue shifts in the vibrational modes of the oil measured in vibrational sum frequency scattering.

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