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Research Abstracts Online
January 2008 - March 2009

University of Minnesota Twin Cities
Institute of Technology
Department of Chemistry

PI: J. Ilja Siepmann, Fellow

Molecular Simulations of Phase Equilibria and Development of Transferable Force Fields and Efficient Monte Carlo Algorithms

The Siepmann group uses Monte Carlo simulations to investigate self-aggregation, phase behavior, and partitioning in polar and non-polar bulk fluids and in heterogeneous and interfacial systems. In particular, their efforts are directed to investigating the retention processes in gas-liquid and reversed-phase liquid chromatography and the solvation mechanisms in supercritical extraction systems, in gas-expanded liquids, and in micellar surfactant solutions. Additional areas of interest for this group are vapor-liquid and vapor-solid nucleation phenomena for binary and ternary mixtures, polymorphisms for pharmaceutical solids, element partitioning in the earth’s core, and fluid-phase equilibria in hydrous silica melts. The group employs Monte Carlo, molecular dynamics, and electronic structure calculations to develop transferable force fields for phase equilibrium calculations. They develop novel Monte Carlo algorithms that are targeted as efficient sampling of microheterogeneous mixtures, of polymeric systems, and of nucleation/aggregation processes.

Group Members

Kelly Anderson, Graduate Student
Linzey A. Bachmeier, Undergraduate Student
Katie Beutel, Graduate Student
Divesh Bhatt, Computational Biology, University of Pittsburgh School of Medicine, Pittsburgh, Pennsylvania
Steven Calder, Graduate Student
Bin Chen, Department of Chemistry, Louisiana State University, Baton Rouge, Louisiana
Mohammad Dinpajooh, Graduate Student
Becky Eggimann, Department of Chemistry, Wheaton College, Wheaton, Illinois
Dylan Evans, Undergraduate Student
Lorna Grauvilardell, Undergraduate Student
Erica Jennings, Undergraduate Student
John Lewin, Research Associate
Katie Maerzke, Graduate Student
Edward J. Maginn, Department of Chemical and Biomedical Engineering, University of Notre Dame, Notre Dame, Indiana
Matthew McGrath, Department of Chemistry, University of Dschang, Cameroon
Jeffrey Potoff, Department of Chemical Engineering, Wayne State University, Detroit, Michigan
Jake Rafferty, Graduate Student
Neeraj Rai, Graduate Student
Mark Schure, Theoretical Separation Science Laboratory, Rohm and Haas Company, Spring House, Pennsylvania
John Stubbs, Department of Chemistry, University of New England, Biddeford, Maine
Li Sun, Graduate Student
Collin D. Wick, Department of Chemistry, Louisiana Tech University, Ruston, Louisiana
Ling Zhang, Graduate Student
Xin (Sophia) Zhao, Graduate Student