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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, SK ISSS 2005 Pardubice, Czech Republic 12-14- 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 J.C. Reijenga, J. Chromatogr. A 903 (2000) 41-48 75 samples original software specs #2 50 - 500 mm 5 - 500 mm 0.1 - 25 mm 1 - 10 mm 1 - 250 µm 1 - 25 µm MeOH ACN THF MeOH ACN J.C. Reijenga, M. Hutta, J. Chromatogr. A 903 (2000) 41-48 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() column Spherical Monolithic ε (range) 0.5 (0.4-0.6) 0.8 (0.7-0.9) N. Vervoort, P. Gzil, G.V. Baron and G. Desmet, Anal. Chem. 2003, 75, 843-850 Dynamic pressure drop display modeling monoliths #2 plate height 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) Jennifer Houston Smith, thesis, Virginia Polytechnic Inst. & State Univ. Blacksburg, 2002 Monolithic column 150 mm, 50% ACN, temperature 65 0°C Conventional column, 150 mm, 35°C, particle diameter 110 µm conclusions