GPCSIM : an instrument simulator of polymer analysis by size exclusion chromatography for demonstration and training purposes

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 polymers 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 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

MECCSIM, training software for micellar electrokinetic capillary chromatography

A training simulation program for micellar electrokinetic capillary chromatography was developed. The software provides a high speed of calculation, visual detail and model accuracy with a user-friendly interface. The instrument parameters that can be varied include capillary material, length, internal diameter and wall thickness, thermostating temperature, voltage and polarity. Hydrostatic injection is simulated using time and pressure as variables. The following properties of the buffer can be varied: pH, ionic strength, an sodium dodecylsulfate (SDS) concentration. The retention model is based on experimental values for dH° and dS°, obtained from the literature. In addition, the temperature and ionic strength dependence of the critical micelle concentration and the partial specific volume of the SDS micelle is taken into account. This allows the calculation of the temperature dependence of the partition coefficients and capacity factors and thus of the retention and migration behaviour. In addition, a number of dispersion factors are included in the model