computer training simulation of monolithic column hplc jetse c. reijenga 1 and milan hutta 2 1...
TRANSCRIPT
Computer training simulation of monolithic column HPLC
Jetse C. Reijenga1 and Milan Hutta2
1Eindhoven University of Technology, NL2Comenius University Bratislava, SK
ISSS 2005 Pardubice, Czech Republic12-14- September 2005
why? to visualize, illustrate, animate
H. McNair, Basic Liquid Chromatography, http://hplc.chem.shu.edu/HPLC
Computer training simulation of monolithic column HPLC
J.C. Reijenga, MEKC animation (SDS conc change) from http://edu.chem.tue.nl/ce
application of computer simulations
demonstration classroom teaching
practical training in (dry) lab as step towards optimization
original software specs #1
200 - 400 nm
0 - 65 oC 75 samples
J.C. Reijenga, J. Chromatogr. A 903 (2000) 41-48
original software specs #2
50 - 500 mm
0.1 - 25 mm
1 - 250 µm
MeOHACNTHF
J.C. Reijenga, M. Hutta, J. Chromatogr. A 903 (2000) 41-48
5 - 500 mm
1 - 10 mm
1 - 25 µm
MeOHACN
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
extensions #2, model refinement
• 2 parameter model• Valid 20 - 50%• Real experiments
• 3 (4) parameter model• Valid 5 - 90%• ChromSword
extensions #3, display options
modeling monoliths #1 pressure drop
Kozeny-Carman relation: ΔP = 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()
N. Vervoort, P. Gzil, G.V. Baron and G. Desmet, Anal. Chem. 2003, 75, 843-850
column ε (range)Spherical 0.5 (0.4-0.6)Monolithic 0.8 (0.7-0.9)
Dynamic pressure drop display
modeling monoliths #2 plate height
Jennifer Houston Smith, thesis, Virginia Polytechnic Inst. & State Univ. Blacksburg, 2002
H = A + B / u + C * u (omitting the Cs term)
• A = 2 * γ * dp (obstruction factor γ = 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 γ and kD values)
Monolithic column 150 mm, 50% ACN, temperature 65 0°C
Conventional column, 150 mm, 35°C, particle diameter 110 µm
conclusions