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Crystallisation in the Real World: One Day Symposium

We held a one-day symposium at the University of Leeds on Friday 12 January 2024 to bring together researchers with interests in all areas of crystallisation.  Presentations on the day included:

  • Liane G. Benning, German Research Centre for Geosciences, GFZ Potsdam: The formation and breakdown of metal phosphates
  • Dr Julia Parker, Diamond Light Source: Using an X-ray Nanoprobe to study crystallisation
  • Dr Michael Bellucci, XtalPi Inc: Intelligent cloud-based algorithms for crystallization process development
  • Prof Matteo Salvalaglio, University College London: Towards Modelling Crystallization in the Real World with Molecular Dynamics
  • Prof Paddy Royall, EPSCI Paris: Nucleation and Polymorph Selection in Simple Materials: Triumphs and Challenges
  • Amy Woods-Ryan, GSK/Durham University: A to Z of Polymorphs Related by Proton Transfer

Panel discussion of the key challenges in the future of crystallisation

an overview slide listing the speakers at the industry panel

The panel discussion convened a diverse group of experts to delve into the complexities, challenges, and advancements in industrial crystallisation.  You can watch the panel discussion and download a summary in Word. 

Chaired by Liane G. Benning, Professor in Experimental Biogeochemistry from GFZ Potsdam, the discussion provided valuable insights from both academic and industry perspectives, highlighting the multifaceted nature of the field and the ongoing efforts to address its challenges.

Beginning with the obstacles faced by industrial crystallisation, Dr Michael Bellucci, a Senior Director at XtalPi, spoke about the specific challenges faced by the pharmaceutical industry. He emphasised the critical importance of polymorph selection and form selection, especially considering the increasing complexity of crystal structures in modern pharmaceutical molecules. Dr Bellucci outlined the computational services provided by XtalPi, particularly focusing on the use of computational tools like Crystal Structure Prediction (CSP) to guide form selection in the face of complex crystal structures. He also identified the challenges encountered by small biotech companies in solid-state characterisation, and the need for a deeper understanding of crystallisation processes.

Dr Ghazala Sadiq, representing the Cambridge Crystallographic Data Centre (CCDC), discussed the importance of comprehensive data collection in enhancing the value of crystal structure databases. With over 1.3 million structures in its database, the CCDC primarily focuses on collecting data on substances that crystallise, but there is a significant gap in data collection for instances where substances fail to crystallise. Dr Sadiq raised the need for capturing metadata associated with crystallisation processes to complement crystal structure data, making the database more valuable for computational methods and machine learning applications. She also highlighted the importance of collaboration between software providers, instrument manufacturers, and experimentalists to improve data collection and sharing practices within the community.

Dr John Hone from agtech company Syngenta, provided insights into the challenges faced in the agrichemical sector, particularly in relation to Process Analytical Technology (PAT) tools for monitoring crystallisation processes. He discussed the complexities involved in agricultural applications, including the need for better understanding of secondary nucleation rates and the limitations of existing PAT tools in complex systems.

Professor John Blacker (University of Leeds), a process chemist with extensive industry experience, discussed the sector-specific challenges in crystallisation processes. He spoke of the importance of understanding secondary nucleation rates in the pharmaceutical and fine chemical sectors, whilst also acknowledging the different challenges faced in other industries such as food, mining chemicals, and solid-state devices. Professor Blacker put forward the need for consistency and purity in industrial crystallisation processes, highlighting the diverse range of challenges across different sectors.

Professor Nicholas Blagden, a visiting Professor from Durham University with expertise in pharmaceutics and crystallisation, discussed the complexities involved in understanding phase diagrams, modelling and purity profiles, particularly in pharmaceutical production. Professor Blagden spoke about molecular design and robustness in industrial crystallisation processes, emphasising the need for a deeper understanding of types of crystallisers and their impact on outcomes.

Matteo Salvalaglio, Professor of Molecular Systems Engineering at University College London, provided insights into the advancements in computational methods for studying crystallisation processes. He spoke of the importance of algorithm development and transferability of computational methods, particularly in predicting crystallisation outcomes. Professor Salvalaglio highlighted the role of Artificial Intelligence and machine learning in accelerating computational simulations of crystallisation processes, while also acknowledging the challenges in obtaining experimental data for model validation. The panelists also discussed the challenges associated with scaling up laboratory-scale experiments to industrial production, such as equipment changes, impurity profiles, and alterations in chemistry, underscoring the complexities involved in maintaining consistency during scale-up processes.

With regard to the role of seeding in industrial crystallisation processes, Professor Blagden commented on the various methods of obtaining seeds and the challenges associated with measuring induction times and interpreting results, underscoring the complexities involved in seed selection and process setup. Professor Blacker reinforced the importance of seeding for consistency in industrial processes, noting the challenges in maintaining a steady supply of seeds and the impact of seed characteristics on crystallisation outcomes. Dr Hone highlighted the interplay between seeding and secondary nucleation rates, and the trade-offs between speed and quality in industry.

Looking towards the future, the panelists provided insights into the potential advancements and areas of focus in industrial crystallisation. Dr Bellucci and Professor Salvalaglio explored the importance of advancing AI and machine learning methods to accelerate computational simulations of crystallisation processes. They highlighted the need for AI-driven approaches to overcome computational limitations and facilitate faster and more accurate predictions.

Dr Sadiq and Professor Blagden raised the necessity of fostering collaboration between academia and industry to overcome barriers in implementing new methods and processes. They went on to talk about the importance of bridging the gap between research advancements and industrial application through collaborative initiatives and knowledge exchange. Finally, Dr Hone and Professor Blacker underscored the critical need for more experimental data, particularly in areas such as solubility prediction, to enhance the accuracy and reliability of predictive models. They brought up the challenges associated with obtaining experimental data and the importance of addressing these challenges to advance the field.

The panel discussion provided comprehensive insights into the current challenges and future directions in industrial crystallisation. The interdisciplinary nature of the discussion reinforced the importance of collaboration between academia and industry, the advancement of computational methods, and the necessity of experimental data to address the complex real-world challenges in crystallisation processes.