Computer training simulation

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Computer training simulation of monolithic
column HPLC Jetse C. Reijenga1 and Milan
Hutta2 1Eindhoven University of Technology,
NL 2Comenius University Bratislava, SLO ISSS
2005 Pardubice, Czech Republic 12-14- September
2005
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why? to visualize, illustrate, animate
H. McNair, Basic Liquid Chromatography,
http//hplc.chem.shu.edu/HPLC
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Computer training simulation of monolithic
column HPLC
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J.C. Reijenga, MEKC animation (SDS conc change)
from http//edu.chem.tue.nl/ce
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application of computer simulations demonstr
ation classroom teaching practical
training in (dry) lab as step towards
optimization
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original software specs 1
200 - 400 nm
75 samples
0 - 65 oC
J.C. Reijenga, M. Hutta, J. Chromatogr. A 903
(2000) 41-48
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original software specs 2
50 - 500 mm 0.1 - 25 mm 1 - 250
µm MeOH ACN THF
5 - 500 mm 1 - 10 mm 1 - 25 µm MeOH ACN
J.C. Reijenga, M. Hutta, J. Chromatogr. A 903
(2000) 41-48
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other software extensions 1

• Zorbax C8

• Lichrospher100 RP18 5µm
• Lichrospher100 CN 5µm
• Spherisorb ODS-2 5µm
• Aluspher100 RPSelectB 5µm
• TSKgel Super ODS
• ChromolithPerformance RP C18e

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extensions 2, model refinement

• 2 parameter model
• Valid 20 - 50
• Real experiments

• 3 (4) parameter model
• Valid 5 - 90
• ChromSword

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extensions 3, display options
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modeling monoliths 1 pressure drop
Kozeny-Carman relation ?P u ? L / B0  with
specific permeability B0 ?3 dp2 / Kc (1 -
?)2 where the Kozeny "constant" Kc 180 for
spherical and 300 for monoliths, why?. a
(macro) posority dependence Kc(?)
column e (range) Spherical 0.5
(0.4-0.6) Monolithic 0.8 (0.7-0.9)
N. Vervoort, P. Gzil, G.V. Baron and G. Desmet,
Anal. Chem. 2003, 75, 843-850
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Dynamic pressure drop display
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modeling monoliths 2 plate height

• H A B / u C u (omitting the Cs term)
• A 2 ? dp (obstruction factor ? 0.6)
• B 2 kD Dm (packing factor kD 0.4)
• C 1/96 dp2 / Dm (11k2 6k 1)/(k 1)2
• (get Dm from Wilke-Chang solvent, ?, T and MW
  effects )
• (for convenience dp particle or macro pore
  diameter)
• "a 2 ?m monolithic column behaves like a 4 ?m
  conventional"
• So for monoliths dp is replaced with 2 dp
  (same ? and kD values)

Jennifer Houston Smith, thesis, Virginia
Polytechnic Inst. State Univ. Blacksburg, 2002
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Monolithic column 150 mm, 50 ACN, temperature 65
?0C
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Conventional column, 150 mm, 35C, particle
diameter 1?10 µm
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conclusions