COMPLEX NETWORK ANALYSIS  OF STATIC AND DYNAMIC PROPERTIES OF  AQUEOUS:ORGANIC INTERFACES

Yasaman Ghadar

Immiscible liquid:liquid interfaces exhibit complex organizational structure and dynamics at the molecular level. The interfacial region poses a unique chemical region because of imbalanced forces between the two immiscible solvents. These types of interactions are relatively short in time and distance, as such experimental studies have difficulties probing them. Rare events such as microsolvation play a key role in determining the organization and structure of water and the organic liquid at the interface. Utilizing graph theoretical approach and traditional post processing analysis of data obtained from molecular dynamic simulation this work fundamentally focuses upon identifying the structure of microsolvated species as well as their relation to meso-scale properties such as surface tension. Overall these studies help to provide a better understanding of what causes the formation of liquid:liquid interfaces and underlying mechanisms. Within this work quantum mechanical methods were first used to evaluate the two-body interaction of a representative pair of molecules found at a water:oil interface. The specific case of the interaction with water and n-pentane and neopentane was considered. Subsequent density functional theory cluster calculations have determined the thermodynamic quantities associated with solvation of a single H2O by a cluster of C5H12 molecules and conversely, a single C5H12 solvated by a water cluster, with an aim toward understanding how the two-body interaction influences computed structural parameters, solvent reorganization energies, and free energies of solvation. A particular emphasis was placed upon understanding the effect of alkane shape upon the hydrogen bond network of water, and the interfacial dynamics of microsolvation reactions of the immiscible solvents. These two studies provide a good starting point for increasing the complexity of the system toward those with practical impact in industrial and biological processes. Thus, aqueous electrolyte interfaces with organic solvents were examined. A wide range of NaNO3 concentration (0-10M) were studied, wherein we examined the dependence of the micro and meso-scale interfacial properties upon electrolyte concentration. Finally, the hydration and organic solvation structure of ampiphilic solutes that partition to the interfacial region was determined. The low concentration limit was examined.

COMPLEX NETWORK ANALYSIS OF STATIC AND DYNAMIC PROPERTIES OF AQUEOUS:ORGANIC INTERFACES

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