Chromatography; Convection–diffusion–reaction; Packed-bed; Reduced-order modeling; Stabilized space–time finite elements; Convection-diffusion-reaction; Dispersion coefficient; Fast simulation; Flow and transport; High definition; Inhomogeneities; Reduced order modelling; Reduced-order model; Space time finite element; Stabilized space–time finite element; Chemical Engineering (all); Computer Science Applications
Abstract :
[en] Numerical simulations of chromatography are conventionally performed using reduced-order models that homogenize aspects of flow and transport in the radial and angular dimensions. This enables much faster simulations at the expense of lumping the effects of inhomogeneities into a column dispersion coefficient, which requires calibration via empirical correlations or experimental results. We present a high-definition model with spatially resolved geometry. A stabilized space–time finite element method is used to solve the model on massively parallel high-performance computers. We simulate packings with up to 10,000 particles. The impact of particle size distribution on velocity and concentration profiles as well as breakthrough curves is studied. Our high-definition simulations provide unique insight into the process. The high-definition data can also be used as a source of ground truth to identify and calibrate appropriate reduced-order models that can then be applied for process design and optimization.
Disciplines :
Chemical engineering
Author, co-author :
Rao, Jayghosh Subodh; Forschungszentrum Jülich, IBG-1: Biotechnology, Jülich, Germany ; Chair for Computational Analysis of Technical Systems (CATS), RWTH Aachen University, Aachen, Germany ; JARA - Center for Simulation and Data Science, Germany
Püttmann, Andreas; Forschungszentrum Jülich, IBG-1: Biotechnology, Jülich, Germany ; Chair for Computational Analysis of Technical Systems (CATS), RWTH Aachen University, Aachen, Germany
Khirevich, Siarhei; Department of Chemistry, Philipps-University Marburg, Marburg, Germany ; Ali I. Al-Naimi Petroleum Engineering Research Center, King Abdullah University of Science and Technology, Thuwal, Saudi Arabia
Tallarek, Ulrich; Department of Chemistry, Philipps-University Marburg, Marburg, Germany
Geuzaine, Christophe ; Université de Liège - ULiège > Département d'électricité, électronique et informatique (Institut Montefiore) > Applied and Computational Electromagnetics (ACE)
Behr, Marek ; Chair for Computational Analysis of Technical Systems (CATS), RWTH Aachen University, Aachen, Germany ; JARA - Center for Simulation and Data Science, Germany
von Lieres, Eric ; Forschungszentrum Jülich, IBG-1: Biotechnology, Jülich, Germany ; JARA - Center for Simulation and Data Science, Germany
Language :
English
Title :
High-definition simulation of packed-bed liquid chromatography
This work was conducted during the Ph.D. studies of Andreas Püttmann and Jayghosh Rao. The authors gratefully acknowledge the funding and support of the JARA-SSD program. The authors also gratefully acknowledge the computing time granted through JARA on the supercomputer JURECA ( Centre, 2018; Jülich Supercomputing Centre, 2021 ) at Forschungszentrum Jülich. Figures 1 and 2 reprinted from Püttmann et al. (2014) with permission from Elsevier.
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