TY - JOUR
T1 - Large-scale simulation of flow and transport in reconstructed HPLC-microchip packings
AU - Khirevich, Siarhei
AU - Höltzel, Alexandra
AU - Ehlert, Steffen
AU - Seidel-Morgenstern, Andreas
AU - Tallarek, Ulrich
PY - 2009/6/15
Y1 - 2009/6/15
N2 - 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).
AB - 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).
UR - http://www.scopus.com/inward/record.url?scp=67249108395&partnerID=8YFLogxK
U2 - 10.1021/ac900631d
DO - 10.1021/ac900631d
M3 - Article
C2 - 19459621
AN - SCOPUS:67249108395
SN - 0003-2700
VL - 81
SP - 4937
EP - 4945
JO - ANALYTICAL CHEMISTRY
JF - ANALYTICAL CHEMISTRY
IS - 12
ER -