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simulation of gel permeation (size exclusion) chromatography Jetse Reijenga 1 , Wieb Kingma 1 , Du š an Berek 2 , Milan

simulation of gel permeation (size exclusion) chromatography Jetse Reijenga 1 , Wieb Kingma 1 , Du š an Berek 2 , Milan Hutta 3 1 Eindhoven University of Technology 2 Slovak Academy of Science, Bratislava 3 Comenius University Bratislava ISSS-2006 Lipica 27-29 september 2006.

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simulation of gel permeation (size exclusion) chromatography Jetse Reijenga 1 , Wieb Kingma 1 , Du š an Berek 2 , Milan

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  1. simulation of gel permeation (size exclusion) chromatography Jetse Reijenga1, Wieb Kingma1, Dušan Berek2, Milan Hutta3 1Eindhoven University of Technology 2Slovak Academy of Science, Bratislava 3Comenius University Bratislava ISSS-2006 Lipica 27-29 september 2006

  2. purpose of the simulator • Demonstrate and visualize the influence of following parameters on chromatographic results and interpretation: • Choice sample: polymer, molar mass, distribution • Choice of column parameters • Choice of instrument parameters • target audience • Polymer scientists • Chromatographers • Teachers of separation science • Students

  3. instrument parameters that can be manipulated and trained • flow rate (0.1-10 ml/min, default 1 ml/min) • injection volume (1-1000 l, default 10l) • temperature (25-220 ºC, default 40ºC) • column length (50-1200 mm, default 300 mm) • column ID (2-20 mm, default 7.5 mm) • connection (dead) volume (0-1000 µl) • detector type (Refractive Index, Viscosity, Density, Lightscatter • detector volume (1-1000 µl) • detector path length (1-25 mm) • detector time constant (0.01-5 s)

  4. column types (default size 300x7.5 mm) PS calibration typical for commercially available columns

  5. sample parameters • type of polymer • molar mass (1,000 - 10,000,000 g/mol) • sample: either single polymer of variable distribution or mix of infinitely narrow distributions of several different polymers • distribution function (Poisson, Lognormal or Flory) • sample concentration (0-1000 mg/ml) PS (as calibration reference), PMMA, PEMA, PBMA, PiBMA, P2EHMA, PC10MA, PMA, PEA, PBA, P2EHA, PiBoMA, PVA, PCL, PC etc

  6. modeling retention & dispersion • calibration through PS as a reference using polynomal fit to the • calibration curves from the manufacturer: • Ve = A + B.LogM + C.LogM2 + D.LogM3 + E.LogM4 + F.LogM5 • other polymers i modeled using K and a coefficients: • log(MPS) = (1/(aPS + 1))log(Ki/KPS) + ((ai + 1)/(aPS + 1))log(Mi) • K and a coefficients (THF, 25ºC) were taken from literature • detailed modeling of chromatographic peak broadening • simulation of influence of extra-column broadening (injection, connections, detection)

  7. universal calibration

  8. choose column….

  9. choose detector

  10. bandbroadening details

  11. conclusions • Using one can: • Visualize all retention and dispersion effects • Validate experimental setup • Check sensitivity of results for many operating parameters • Extrapolate current instrument specifications • Perform hypothetical experiments http://chem.tue.nl/ce

  12. Thank you Thank you

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