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Research Abstracts Online
January - December 2011

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University of Minnesota Twin Cities
College of Science and Engineering
Department of Chemistry

PI: J. Ilja Siepmann, Fellow

Molecular Simulation of Phase and Sorption Equilibria and Development of Force Fields and 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, the solvation mechanisms in supercritical extraction systems and in micellar surfactant solutions, and the multi-component sorption in zeolites. Additional topics include atmospheric nucleation processes and fluid phase equilibria in hydrous silica melts. Monte Carlo, molecular dynamics, and electronic structure calculations are employed to develop transferable force fields for phase equilibrium calculations. Novel Monte Carlo algorithms are developed that are targeted at efficient sampling of microheterogeneous mixtures, of polymeric systems, and of nucleation/aggregation processes.

Group Members

Douglas Allan, Undergraduate Student
Kelly Anderson, Graduate Student
Juan Luis Aragones, Staff
Peng Bai, Graduate Student
Sophia Charan, Undergraduate Student
Bin Chen, Department of Chemistry, Louisiana State University, Baton Rouge, Louisiana
Angel Cortes-Morales, Graduate Student
Mohammadhasan Dinpajooh, Graduate Student
Becky Eggimann, Graduate Student
Jinzhu Gao, Department of Computer Science, University of the Pacific, Stockton, California
Nuno Miguel Garrido, Research Associate
Samuel J. Keasler, Research Associate
John L. Lewin, Research Associate
Rebecca K. Lindsey, Graduate Student
Katie Maerzke, Graduate Student
Bhabani S. Mallik, Research Associate
Matthew McGrath, Department of Chemistry, University of Dschang, Dschang, Cameroon
Jake Rafferty, Graduate Student
Neeraj Rai, Graduate Student
Mark R. Schure, Dow Chemical Company, Spring House, Pennsylvania
John Stubbs, Department of Chemistry, University of New England, Biddeford, Maine
Li Sun, Graduate Student
Jieyi Zhang, Undergraduate Student