Industrial application of digital design tools to support process development for Specialty & Agrochemicals sectors

Model-based scale-up, technology transfer and process optimization are powerful techniques for achieving the desired product quality, reducing the cost of experimentation and the time to market. For complex active ingredient production processes in the Specialty chemical & Agrochemicals sectors, such as crystallization processes, Population Balance Modelling (PBM) is capable of predicting the effect of the batch recipe on the particle size & shape distribution, purity of the final product, as well as describe the formation of undesired solid phase(s) and solution-mediated transformation of polymorphs.

This webinar will present an overview of the modelling capabilities of PSE modelling tools of interest to the Specialty chemical & Agrochemical industries. User case studies illustrating the application of our mechanistic modelling tools to industrial cases will also be provided by users from Syngenta and Solvay. Topics will include the following:

  • Brief overview & application cases of the available Active Ingredient model libraries and the Advanced Model libraries available to describe Fixed Bed Catalytic Reactors (FBCR) and Trickle Bed Reactor (TBR).
  • Overview of typical mechanistic model application workflows for model validation & application to support scale-up & technology transfer activities
  • Case study delivered by Olga Lobanova from Syngenta on the application of our modelling tools to describe the crystallization of Agrochemical AI’s at Syngenta to included:
    • Overview of model application workflows at Syngenta.
    • Model validation for batch cooling crystallization of Syngenta AI & benefits in terms of enhanced process understanding.
    • Application of validated mechanistic model to reduce fines & improve performance of downstream processes, such as filtration.
  • Case study delivered by Mathieu Oullion from Solvay on the modelling crystallization processes at Solvay, including:
    • Coupling PBM with advanced heat transfer models to describe fouling & optimise cooling profiles to achieve higher heat coefficients and extended operation times, reducing the frequency of heat transfer surface cleaning.
    • Coupling of PBM with Computational Fluid Dynamics (CFD) via multizonal modelling to describe the mixing effects at large scale & application of the model to direct design improvements/retrofits to crystallizer vessels to improve performance.
  • Further applications of mechanistic modesl to describe the following:
    • Polymorphism: General capability & mechanistic modelling of solution-mediated transformations
    • Impurity inclusion: General capability & application to optimize product crystal purity/level of impurity achieved during a crystallization step
    • Impurity inclusion via entrapment mechanisms during agglomeration. Brief application case delivered by Mathieu Oullion from Solvay.
    • Solid-liquid separations – model-based scale-up and technology transfer for pressure & centrifugal filtration processes.

Presenter(s)

Dr. Olga Lobanova Dr. Olga Lobanova is a Senior Physical Scientist at Syngenta with expertise on multi-scale modelling, including applications in physicochemical properties and crystallization processes. She is a Chemical Engineer with a PhD in Thermodynamics from Imperial College London.
Dr. Mathieu Oullion Dr. Mathieu Oullion Ph.D, is a Senior Scientist at Solvay with expertise related to solid processing including crystallization, solid/liquid separation, drying and solid handling and works on research for “step change” projects. As member of a Process Improvement Group, Mathieu is responsible for tackling technical issues and for improving the process at our plant facilities (Europe, Asia and South America). This includes troubleshooting, equipment scale-up, de-bottlenecking, driving industrial tests, attending plant start-up, interacting with equipment providers (giving specifications, performing pilot test etc.).
Dr Niall Mitchell Dr Niall Mitchell is a Principal Consultant and Practice Director for the Active Ingredient Manufacture modules of gPROMS FormulatedProducts. He is a Chemical Engineer with a PhD on the mechanistic modelling and experimental aspects of crystallization from the University of Limerick. Niall has over ten years of industrial experience in reaction & fluid separations, crystallization, size reduction & solid processing and is responsible for the development & application of PSE’s tools in this area.
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