Self-optimising reactor systems combined with computational strategies to understand and control inorganic particles.

Aims:
The aim of this project is to use self-optimising flow systems combined with computational strategies to allow better understanding of crystal growth of iron sulphate and to provide better control in comparison to batch reactors. Small scale continuous flow systems will be used to process condition screening. Machine learning will be used to utilise high-throughput screening data to optimise processes. Mechanistic models will be used to obtain predictive tools.

Methodology:
Iron sulphate heptahydrate will be characterised using techniques such as XRD, DLS, SAXS, Raman and G3 shape and size analyser. This data will be used as a reference in future analysis.

The pure iron sulphate heptahydrate system will be investigated first. Iron sulphate heptahydrate will be dissolved in water at 50c and crystallised by cooling. The crystallisation will be repeated by introducing various concentrations of sulphuric acid into the system. The effect of impurities on iron sulphate crystal formation will then be investigated by introducing magnesium, manganese and copper into the FeSO4-H2SO4-H2O system.

Continuous flow reactors paired with data driven algorithms will be used for the crystallisation of iron sulphate and optimisation of the reaction conditions. This will be paired with online characterisation techniques such as online XRD, DLS, SAXS, Raman and UV-Vis.

The data obtained will be used to create mechanistic models using population balance equations paired with CFD. These models will be used as a predictive tool for large scale reactor systems and for the creation of phase maps.

Potential Impact:
This project will use a hybrid experimental-modelling approach to understand and control iron sulphate crystallisation, which will provide a better understanding of the influence of different process parameters such as temperature, pH or solvents on crucial particle properties such as size, shape, polymorphs, crystal structure and composition. Better control in crystallisation would also allow products with desired properties to be formed aiding both filtering and drying processes. Additionally, self-optimising continuous crystallisers will allow high throughput of the desired product to be achieved.

The ability to understand the crystal growth better would be beneficial for fine chemical industries. This project will support manufacturing at multiple stages, ranging from the creation of phase maps of the resulting particle properties at specified reaction conditions to model based large-scale process development.

Expected Deliverables:
A better understanding of crystal growth of iron sulphate heptahydrate.

A new mechanistic model, which would act as a predictive tool for large-scale systems.

A new continuous flow reactor design.

The CDT in Molecules to Product has the potential to make a real impact as a consequence of the transformative nature of the underpinning 'design and supply' paradigm. Through the exploitation of the generated scientific knowledge, a new approach to the product development lifecycle will be developed. This know-how will impact significantly on productivity, consistency and performance within the speciality chemicals, home and personal care (HPC), fast moving consumer goods (FMCG), food and beverage, and pharma/biopharma sectors.
UK manufacturing is facing a major challenge from competitor countries such as China that are not constrained by fixed manufacturing assets, consequently they can make products more efficiently and at significantly lower operational costs. For example, the biggest competition for some well recognised 'high-end' brands is from 'own-brand' products (simple formulations that are significantly cheaper). For UK companies to compete in the global market, there is a real need to differentiate themselves from the low-cost competition, hence the need for uncopiable or IP protected, enhanced product performance, higher productivity and greater consistency. The CDT is well placed to contribute to addressing this shift in focus though its research activities, with the PGR students serving as ambassadors for this change. The CDT will thus contribute to the sustainability of UK manufacturing and economic prosperity.
The route to ensuring industry will benefit from the 'paradigm' is through the PGR students who will be highly employable as a result of their unique skills-set. This is a result of the CDT research and training programme addressing a major gap identified by industry during the co-creation of the CDT. Resulting absorptive capacity is thus significant. In addition to their core skills, the PGR students will learn new ones enabling them to work across disciplinary boundaries with a detailed understanding of the chemicals-continuum. Importantly, they will also be trained in innovation and enterprise enabling them to challenge the current status quo of 'development and manufacture' and become future leaders.
The outputs of the research projects will be collated into a structured database. This will significantly increase the impact and reach of the research, as well as ensuring the CDT outputs have a long-term transformative effect. Through this route, the industrial partners will benefit from the knowledge generated from across the totality of the product development lifecycle. The database will additionally provide the foundations from which 'benchmark processes' are tackled demonstrating the benefits of the new approach to transitioning from molecules to product.
The impact of the CDT training will be significantly wider than the CDT itself. By offering modules as Continuing Professional Development courses to industry, current employees in chemical-related sectors will have the opportunity to up-skill in new and emerging areas. The modules will also be made available to other CDTs, will serve as part of company graduate programmes and contribute to further learning opportunities for those seeking professional accreditation as Chartered Chemical Engineers.
The CDT, through public engagement activities, will serve as a platform to raise awareness of the scientific and technical challenges that underpin many of the items they rely on in daily life. For example, fast moving consumer goods including laundry products, toiletries, greener herbicides, over-the-counter drugs and processed foods. Activities will include public debates and local and national STEM events. All events will have two-way engagement to encourage the general public to think what the research could mean for them. Additionally these activities will provide the opportunity to dispel the myths around STEM in terms of career opportunities and to promote it as an activity to be embraced by all thereby contributing to the ED&I agenda.