Rafferty, Jake Leland2009-12-212009-12-212009-08https://hdl.handle.net/11299/55923University of Minnesota Ph.D. dissertation. August 2009. Major: Chemistry. Advisor: Ilja Siepmann. 1 computer file (PDF); xii, 220 pages. Ill. (some col.)Separations are of utmost importance in the feild of chemistry and reversed-phase liquid chromatography (RPLC) is among the most popular techniques for this purpose. Despite this popularity, and decades of research efforts, a fundamental understanding of RPLC at the molecular-level is lacking. To gain this detailed understanding, molecular simulations using advanced Monte Carlo algorithms and accurate force fields are applied to examine structure and retention in various realistic model RPLC systems. The simulations are able to afford quantitative agreement with experimental retention data and offer many new insights on stationary phase structure and the molecular mechanism of solute retention in RPLC.en-USMolecular SimulationMonte CarloOctadecyl SilaneRetention MechanismReversed-phase Liquid ChromatographyChemistryThesis or Dissertation