Modelling specific ion effects with the continuum solvent
Duignan, Timothy Thomas
Electrolyte solutions play a central role in many processes from industry to
biology. Understanding and building predictive models of their properties
has therefore been a fundamental goal of physical chemistry from its beginnings.
The challenge remains.
In this thesis I outline a continuum solvent model of univalent monatomic
ions in water. This model calculates the free energy of: 1) a single ion in
bulk, 2) of an ion approaching the air–water interface and 3) of two ions...[Show more]
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