Lindsey, Rebecca2016-08-192016-08-192016-05https://hdl.handle.net/11299/181769University of Minnesota Ph.D. dissertation. May 2016. Major: Chemical Physics. Advisor: J. Ilja Siepmann. 1 computer file (PDF); vi, 147 pages.Solute adsorption and partitioning at liquid interfaces play a crucial role across numerous fields spanning from analytical chemistry to personal care product formulation. In this computational work, Monte Carlo simulations are conducted for chromatographic and micellar systems in order to understand the extent to which solute adsorption and partitioning contribute to solute uptake, and to provide molecular-level insights into the structural characteristics of these systems that govern where and how solutes locate. Additionally, software developed to aid in both simulation and experimental studies of related systems is discussed.enThesis or Dissertation