Scale-up Modeling of a Pharmaceutical Antisolvent Crystallization via a Hybrid Method of Computational Fluid Dynamics and Compartmental Modeling

Merve Öner, Stuart M. Stocks, Jens Abildskov, Gürkan Sin*

*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceedingArticle in proceedingsResearchpeer-review

Abstract

In this work, a model of a 218 L scale pharmaceutical antisolvent crystallization process was developed. The model is based on a hybrid method of computational fluid dynamics (CFD) and compartmental modeling. In the model, the mixing behaviour of the bulk fluid at two different impeller speeds was obtained from CFD simulations. The compartmental map of the crystallizer was extracted from CFD results based on a hypothesis driven compartmentalization approach. A novel dynamic compartment model was developed to capture the fluid dynamics during the feeding of the antisolvent into the crystallizer and implemented in MATLAB/Simulink environment. Developed model takes into account the changes in compartmental volume, solvent concentrations and density and it assumes a dynamic flow between compartments during the filling. Dynamic compartment model can be also applied in other areas of modeling practices in chemical engineering instead of steady-state compartment models such as fed batch fermentation.
Original languageEnglish
Title of host publicationProceedings of the 29th European Symposium on Computer Aided Process Engineering
EditorsKiss Anton, Edwin Zondervan, Richard Lakerveld, Leyla Özkan
PublisherElsevier
Publication date2019
Pages709-714
ISBN (Print)9780128186343
DOIs
Publication statusPublished - 2019
Event29th European Symposium on Computer Aided Process Engineering - Eindhoven, Netherlands
Duration: 16 Jun 201919 Jun 2019

Conference

Conference29th European Symposium on Computer Aided Process Engineering
CountryNetherlands
CityEindhoven
Period16/06/201919/06/2019
SeriesComputer Aided Chemical Engineering
Volume46
ISSN1570-7946

Keywords

  • Pharmaceutical crystallization
  • Dynamic compartmental modeling
  • Scale-up
  • Computational fluid dynamics (CFD)

Cite this

Öner, M., Stocks, S. M., Abildskov, J., & Sin, G. (2019). Scale-up Modeling of a Pharmaceutical Antisolvent Crystallization via a Hybrid Method of Computational Fluid Dynamics and Compartmental Modeling. In K. Anton, E. Zondervan, R. Lakerveld, & L. Özkan (Eds.), Proceedings of the 29th European Symposium on Computer Aided Process Engineering (pp. 709-714). Elsevier. Computer Aided Chemical Engineering, Vol.. 46 https://doi.org/10.1016/B978-0-12-818634-3.50119-3