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Research Abstracts Online
January 2010 - March 2011

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University of Minnesota Twin Cities
College of Science and Engineering
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
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
Ling Zhang, Graduate Student
Xin (Sophia) Zhao, Graduate Student