In this project supported by the Analytical and Surface Chemistry Program, Professor Joern Ilja Siepmann and at the University of Minnesota and Dr. Mark Schure at Rohm & Haas Corporation will use molecular simulations to predict chromatographic retention times and to elucidate the molecular-level process, i.e., bulk partitioning or interfacial adsorption, that contribute to retention in gas-liquid, reversed-phase liquid, and micellar chromatography. These simulations will employ Monte Carlo methods and transferable force fields that allow for calculations with the precision and accuracy required for chromatographic applications. In addition, the dynamics of chromatographic retention processes will be investigated using mesoscopic-scale lattice-fluid Boltzmann simulations.
Chromatographic separation and the analysis of complex samples play a pivotal role for research and development in the chemical and pharmaceutical sciences and industries. This project combines research groups from university and industry for the task of predicting chromatography retention times; it is the difference in retention times that allows chromatography to separate one compound or protein from another. The predictions will be made with computer simulations of the compounds and proteins absorption into the chromatographic media. In addition, the flow of the compounds and proteins in the mobile phase will be computed. The particle-based computer simulations will provide a molecular-level understanding of the factors contributing to chromatrographic separations, a knowledge that is required for the next-generation of industrial-scale separations and for microfluidic separations. The close university-industry collaboration affords unique training for the undergraduate and graduate students participating in this project.
