Theoretical Studies of Molecular Structure, Dynamics, and Reactivity at Liquid Interfaces

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" Theoretical Studies of Molecular Structure, Dynamics, and Reactivity at Liquid Interfaces "
Karnes, John Joseph Benjamin, Ilan

Document Type	:	Latin Dissertation
Language of Document	:	English
Record Number	:	898753
Doc. No	:	TL99n416dc
Main Entry	:	Bragin, Naomi
Title & Author	:	Theoretical Studies of Molecular Structure, Dynamics, and Reactivity at Liquid Interfaces\ Karnes, John JosephBenjamin, Ilan
Date	:	2018
student score	:	2018
Abstract	:	Computational studies of liquid interfaces were performed to address a series of open questions across several distinct systems. Binary solvent mixtures of methanol and acetonitrile at the hydroxylated silica interface demonstrate that methanol, each molecule able to form two distinct hydrogen bonds with the silica surface, is energetically favored at the liquid/silica interface. The mechanism by which methanol displaces acetonitrile from the interface is a two-step process where the approaching methanol establishes itself at the surface with one hydrogen bond before ``locking'' into place when the second hydrogen is formed. Subtle differences in the induced ordering and structure of liquid methanol and ethanol at the silica interface make methanol's interfacial structure invisible to some nonlinear spectroscopic techniques while the similar, expected ordering is detected at the liquid ethanol/silica interface. This difference in spectroscopic response results from methanol's shorter alkyl tail being unable to span the interface at realistic silanol site densities. The function of
Added Entry	:	Karnes, John Joseph
Added Entry	:	UC Santa Cruz