simulation of gel permeation

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

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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 40 ºC)
• 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)

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

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universal calibration
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choose column.
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choose detector
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bandbroadening details
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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
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Thank you
Thank you