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A combined D-optimal and estimability model-based design of experiments of a batch cooling crystallization process

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posted on 2023-10-24, 08:04 authored by Xuming YuanXuming Yuan, Brahim BenyahiaBrahim Benyahia
In this work, a systematic methodology is proposed to help develop model-based design of experiments to build robust and reliable mathematical model of a batch crystallization process. The cooling crystallization of paracetamol in water and propanol is used as the case study. The mathematical model consists in the mass balance and a set of population balance equations, involving primary and secondary nucleation, growth, agglomeration, breakage and dissolution kinetics. Firstly, a structural identifiability approach is used to investigate whether the model parameters can be determined uniquely with an idealized input-output behavior of the process. The approach is also critical to determine the minimum set of required observable outputs and help discriminate model candidates. A novel Model-Based Design of Experiments (MBDoE) is then proposed based on the combination of the D-optimality criterion and the estimability analysis. The objective is to reduce the uncertainties in the model parameters by enhancing the data information content and help maximize the estimability potential of all model parameters while reducing correlation amongst them. Moreover, a new operating strategy based on temperature cycling is used in a sequential design of experiment to maximize data information content from one single experiment while reducing the experimental burden and inherent wastes.

Funding

Made Smarter Innovation - Digital Medicines Manufacturing Research Centre

Department for Business, Energy and Industrial Strategy

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History

School

  • Aeronautical, Automotive, Chemical and Materials Engineering

Department

  • Chemical Engineering

Published in

33rd European Symposium on Computer Aided Process Engineering

Pages

255 - 260

Publisher

Elsevier

Version

  • AM (Accepted Manuscript)

Rights holder

© Elsevier B.V.

Publication date

2023-07-18

Copyright date

2023

ISBN

9780443152740

ISSN

1570-7946

Book series

Computer Aided Chemical Engineering; volume 52

Language

  • en

Editor(s)

Antonios C. Kokossis; Michael C. Georgiadis; Efstratios Pistikopoulos

Depositor

Prof Brahim Benyahia. Deposit date: 19 October 2023