Large-scale simulation of flow and transport in reconstructed HPLC-microchip packings

Siarhei Khirevich, Alexandra Höltzel, Steffen Ehlert, Andreas Seidel-Morgenstern, Ulrich Tallarek*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

34 Scopus citations

Abstract

Flow and transport in a particle-packed microchip separation channel were investigated with quantitative numerical analysis methods, comprising the generation of confined, polydisperse sphere packings by a modified Jodrey-Tory algorithm, 3D velocity field calculations by the lattice-Boltzmann method, and modeling of convective-diffusive mass transport with a random-walk particle-tracking approach. For the simulations, the exact conduit cross section, the particle-size distribution of the packing material, and the respective average interparticle porosity (packing density) of the HPLC-microchip packings was reconstructed. Large-scale simulation of flow and transport at Péclet numbers of up to Pe = 140 in the reconstructed microchip packings (containing more than 3 × 105 spheres) was facilitated by the efficient use of supercomputer power. Porosity distributions and fluid flow velocity profiles for the reconstructed microchip packings are presented and analyzed. Aberrations from regular geometrical conduit shape are shown to influence packing structure and, thus, porosity and velocity distributions. Simulated axial dispersion coefficients are discussed with respect to their dependence on flow velocity and bed porosity. It is shown by comparison to experimental separation efficiencies that the simulated data genuinely reflect the general dispersion behavior of the real-life HPLC-microchip packings. Differences between experiment and simulation are explained by differing morphologies of real and simulated packings (intraparticle porosity, packing structure in the corner regions).

Original languageEnglish (US)
Pages (from-to)4937-4945
Number of pages9
JournalAnalytical Chemistry
Volume81
Issue number12
DOIs
StatePublished - Jun 15 2009
Externally publishedYes

ASJC Scopus subject areas

  • Analytical Chemistry

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