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Research Abstracts Online
January - December 2011

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University of Minnesota Duluth
Swenson College of Science and Engineering
Department of Chemistry and Biochemistry

PI: Paul D. Siders

Monte Carlo Simulation of Equilibrium Partitioning

Partitioning of a solute between the mobile fluid and the stationary phase contributes to the retention factor in chromatography. The mobile phase is a nearly pure but non-ideal fluid mixture. The stationary phase is more complex, incorporating a silica surface, bonded polymer molecules, and a fluid mixture. Molecular-scale modeling of the two phases contributes to understanding the partitioning process. Qualitatively, the spatial distribution and conformation of polymer, solvent and solute molecules is calculated. Quantitatively, the analyte concentration and distribution in mobile and stationary phases is calculated. Calculations use the Monte Carlo method and classical atom-centered potential-energy functions. Parallel programming will improve statistics collected from short runs. Results of the calculations may improve both qualitative understanding and quantitative prediction of retention.

Group Members

Carl Sandness, Faculty Collaborator
Casey van Stappen, Undergraduate Student