Introducing uncertainty analysis of nucleation and crystal growth models in Process Analytical Technology (PAT) system design of crystallization processes

Samad, Noor Asma Fazli Bin Abdul; Sin, Gürkan; Gernaey, Krist V.; Gani, Rafiqul

doi:10.1016/j.ejpb.2013.05.016

Cited by 8 publications

(7 citation statements)

References 27 publications

(70 reference statements)

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“…The mechanism and the kinetics of the transformation between cefuroxime acid and its acetonitrile solvate were studied to better understand the transformation phenomenon of solvate. To better investigate the solution-mediated phase transformation process, Raman spectroscopy and PVM which are both commonly used process analytical technologies (PAT) in pharmaceutical industry were applied for in situ monitoring of the transformation process. − Furthermore, the solvation profile of cefuroxime acid was also determined by phase transformation experiments.…”

Section: Introductionmentioning

confidence: 99%

Investigation of Solution-Mediated Phase Transformation of Cefuroxime Acid to Its Acetonitrile Solvate

Wang

et al. 2015

Org. Process Res. Dev.

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The cefuroxime acid and its acetonitrile solvate were characterized by using a series of methods, such as optical microscopy, powder X-ray diffraction, thermogravimetric analysis, Fourier transform infrared spectroscopy, and Raman spectroscopy. The solvation profile of cefuroxime acid in acetonitrile and water mixture was determined at 303.15 K by phase transformation experiments. The solution-mediated phase transformation from cefuroxime acid to its acetonitrile solvate was in situ investigated with the help of Raman spectroscopy and PVM. It was found that the nucleation process of acetonitrile solvate was the limiting step of the transformation process. Furthermore, kinetic parameters of the transformation process at different temperatures were obtained using the Johnson−Mehl−Avrami equation. The influence of different operating parameters on the transformation process was also investigated to better understand the process.

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Section: Introductionmentioning

confidence: 99%

Investigation of Solution-Mediated Phase Transformation of Cefuroxime Acid to Its Acetonitrile Solvate

Wang

et al. 2015

Org. Process Res. Dev.

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“…With this result in mind, a global sensitivity analysis is performed. A Morris screening 7, 20 with 15 repetitions and 4‐level significance is employed. The influence of the parameters on the different size classes is plotted in Fig.…”

Section: Resultsmentioning

confidence: 99%

“…From the model library, the kinetic models are retrieved and analyzed with appropriate model identification methods. For example, specific kinetic models can be called up and sensitivity analysis 7, 8 performed on the involved phenomena to study, e.g., temperature dependence of the growth rate, using a population balance model. With the results of the sensitivity analysis it is possible to establish if a specific kinetic model needs to be simplified with respect to the phenomena involved in the original model.…”

Section: Methodsmentioning

confidence: 99%

Crystallization Kinetics within a Generic Modeling Framework

Meisler¹,

Solms²,

Gernaey³

et al. 2014

Chem Eng & Technol

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A new and extended version of a generic modeling framework for analysis and design of crystallization operations is presented. The new features of this framework are described, with focus on development, implementation, identification, and analysis of crystallization kinetic models. Issues related to the modeling of various kinetic phenomena like nucleation, growth, agglomeration, and breakage are discussed in terms of model forms, model parameters, their availability and/or estimation, and their selection and application for specific crystallization operational scenarios under study. The advantages of employing a well-structured model library for storage, use/reuse, and analysis of the kinetic models are highlighted. Examples illustrating the application of the modeling framework for kinetic model discrimination related to simulation of specific crystallization scenarios and for kinetic model parameter estimation are presented.

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“…Additional equations for a 2D system [16] to describe the growth (G) or dissolution (D) with exponents, (e.g., dissolution exponents d L and d W ), are as follows [17]:…”

Section: Towards Mechanistic Models Incorporating Size-shape Factorsmentioning

confidence: 99%

“…Additional equations for a 2D system to describe the growth ( G ) or dissolution ( D ) with exponents, (e.g., dissolution exponents d L and d W ), are as follows :

true G_{normalL} = k_{{normalg}_{normalL 0}} normalexp (- \frac{Δ E}{RT}) S^{{normalg}_{normalL}} (1 + δ_{gL} L)

true G_{normalW} = k_{{normalg}_{normalW 0}} normalexp (- \frac{Δ E}{RT}) S^{{normalg}_{normalW}} (1 + δ_{gW} W)

true D_{normalL} = \frac{k_{normaldL} {(- S)}^{{normald}_{normalL}}}{L^{normalγ}}

true D_{normalW} = \frac{k_{normaldW} {(- S)}^{{normald}_{normalW}}}{W^{normalγ}}

…”

Section: Introductionmentioning

confidence: 99%

In situ Image Processing and Data Binning Strategy for Particle Engineering Applications

Arnaout

Cullen

2020

Chem Eng & Technol

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Crystallization control can be improved through real-time monitoring technologies. Here, a workflow is demonstrated on rapid batch cooling crystallization of L-glutamic acid. First, in situ images were generated using video microscopy sensors and analyzed, by employing a single, rapid macro code to extract particle data descriptors. A binning procedure (over time) was performed, where every data point represented the counts of particles within a specific size or shape range per 100 images. This binning method was found more informative in tracking of the populations compared to whole image averages or individual particle datapoints. This study provides a step-by-step guide towards improving mechanistic modeling, control via feedback, automation, and continuous manufacturing for Industry 4.0.

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Introducing uncertainty analysis of nucleation and crystal growth models in Process Analytical Technology (PAT) system design of crystallization processes

Cited by 8 publications

References 27 publications

Investigation of Solution-Mediated Phase Transformation of Cefuroxime Acid to Its Acetonitrile Solvate

Investigation of Solution-Mediated Phase Transformation of Cefuroxime Acid to Its Acetonitrile Solvate

Crystallization Kinetics within a Generic Modeling Framework

In situ Image Processing and Data Binning Strategy for Particle Engineering Applications

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