Jetse C. Reijenga,a,* Wieb J. Kingma,b Dušan Berek,c Milan Huttad
Institute of Education, Department of Chemical Engineering and Chemistry,
Eindhoven University of Technology, P.O. Box 513, 5600 MB Eindhoven, The
b Laboratory of Polymer Chemistry, Department of Chemical Engineering and Chemistry, Eindhoven University of Technology, P.O. Box 513, 5600 MB Eindhoven, The Netherlands
c Polymer Institute, Slovak Academy of Sciences, 842 36 Bratislava, Slovakia
d Department of Analytical Chemistry, Faculty of Natural Science, Comenius University, 842 15 Bratislava, Slovakia
Paper based on a
presentation at the 12th International Symposium on Separation
Sciences, Lipica, Slovenia,
September 27–29, 2006.
A computer simulation has been developed with the purpose of demonstrating and visualizing a multitude of effects in the molecular characterization of synthetic polymer mixtures by size exclusion (gel permeation) chromatography. The chromatographic results and their interpretation are influenced by numerous parameters originating from sample, column and instrumentation used (injection, detection etc). The target audience for the software tool consists of polymer scientists, teachers of separation science and students. Especially for the latter audience it is important to stress that the software enables intentional creation of mistakes and learning from these mistakes. What the user can do ranges from visualization (quantitatively) all retention and dispersion effects, validation of experimental setup, checking sensitivity for certain operating conditions, extrapolation of current instrument specifications, and in general performing hypothetical experiments. Several examples, such as column choice, band broadening, detection comparison and possible artifacts in the calculation of distributions are presented. This simulator is part of a family of similar tools for gas chromatography, high performance liquid chromatography, micellar electrokinetic chromatography and capillary electrophoresis. They have proved their effectiveness in education of separation science topics at several European universities.
Keywords: polymer analysis, size exclusion, gel permeation, simulation, visualization