Jetse C. Reijenga,a,* Wieb J. Kingma,b Dušan Berek,c Milan Huttad
a
Institute of Education, Department of Chemical Engineering and Chemistry,
Eindhoven University of Technology, P.O. Box 513, 5600 MB Eindhoven, The
Netherlands.
Tel.: +31402473096,
Fax: +31402478315,
E-mail: j.c.reijenga@tue.nl.
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.
Abstract
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