|
|
Recent Research News |
September 8, 1999
Graduate student Marcus Martin (DOE Computational Science Graduate Fellow), Professor Ilja Siepmann and collaborator Mark Schure of Rohm and Haas have carried out a molecular simulation study of linear and branched alkanes in a helium-squalane gas-liquid chromatography system (see below for stereo image of the liquid phase). Accurate predictions of the retention characteristics of a solute molecule given only its structure and the experimental chromatographic conditions is the grand challenge for theoretical separation science. This work represents a landmark for separation science because it is the first quantitative prediction of relative retention times based on statistical mechanical principles and transferable force fields; that is, neither the simulation algorithms nor the force field were specifically designed for studies of retention processes. In addition to predictions of retention times, performing a molecular simulation allows the team to provide microscopic insight into the retention mechanism. A manuscript describing this work has been submitted to the Journal of the American Chemical Society.  |
* This page is updated every two weeks.
The University of Minnesota is an equal opportunity educator and employer. Copyright 1998 by the Regents of the University of Minnesota. |