GOALI: Molecular simulation studies of structure and retention in liquid chromatography systems

University Of Minnesota-Twin Cities, Minneapolis MN

Investigators

Abstract

Professor J. Ilja Siepmann at the University of Minnesota and his collaborator Dr. Mark Schure at Rohm & Haas Corporation are supported by the Analytical and Surface Chemistry Program (with co-funding from the GOALI Program in the Engineering Directorate) to use molecular simulations to predict chromatographic retention times and to advance understanding of the molecular-level processes that govern retention in liquid chromatography. Efficient Monte Carlo simulation techniques and transferable force fields allow for calculations with the precision and accuracy required for chromatographic applications. Studies address retention in a wide range of reversed-phase liquid chromatography systems and at the solvent/matrix interface of porous polymeric monoliths. Chromatographic separation and the analysis of complex samples play pivotal roles for research and development in the chemical, pharmaceutical, food, and environmental sciences and industries. The molecular-level knowledge gained from this project will greatly aid the development of "next-generation" chromatographic separation technologies. The project also contributes to cyberinfrastructure through the development of freely distributed web-based molecular simulation packages. Close university-industry partnership affords unique training of participating students and postdoctoral associates.