Machine-Learning-Assisted Prototyping of 3D Printed Catalysts

Aims:

This project aims to develop a much more efficient protocol to prototyping supported catalysts on lab-scale and evaluating their performance using a combination of 3D-printed multichannel integrated catalyst/ support/microreactors and high throughput flow reactor design to evaluate support structures and catalyst performance directly in the targeted process.

Objectives:

Task 1: Development of a suitable 3D printing protocol for the integrated multichannel catalyst/support/ microreactor.
Task 2: Development of high throughput analytical tools and automation system to evaluate the catalytic performance of each printed catalyst/channel in continuous mode.
Task 3: Development of optimisation protocol of catalyst/support/reactors for specific objectives and processes based on DoE and machine learning approaches.

Supported catalyst development is a labour intensive process with slow turnover. The recent rise to prominence of continuous processes in High Value Chemical Manufacture, thanks to their improved process control and sustainability, highlighted the fact that most supported catalysts were developed for batch processes. Adaptation of these catalysts to continuous processes lead to difficulties in catalyst stability, changes in morphology, poor mixing particularly in multiphase, and low flow rate, etc. A more logical approach to holistic development of catalyst and support for continuous processes is hindered by the slow turnover of the traditional approach.

Methodology Proposed for the Proposed Project:

The task outlined above will be carried out, taking advantage of the combination of expertise in catalysis, 3D printing, analytics and data science in the supervisory team.
Task 1: The suitable support materials and 3D printing/post-processing protocols will be explored based on known catalysts in the literature for nitro reduction. Once these are validated, a combined process for catalyst and reactor printing will be developed. The reactors and embedded catalysts will be characterised using the tools available in SCAPE, Chemistry and the Braggs Centre.
Task 2: Flow reactors, including pumps, mixer and analytical tools will be built utilising the current expertise in the iPRD. Control software and automated extraction will be developed to enable automation and high throughput data collection at the highest quality. This will lead to rapid evaluation of the 3D printed catalyst/reactors.
Task 3: The data collected in Task 1 and Task 2 will be analysed using a range of statistical and machine learning techniques. These analyses will be reinforced with rational analysis based on the tools provided by Britest. The identified key parameters and trend will be exploited to lead to rapid improvement of the entire chemical process, which encompasses catalyst/reactor printing and the subsequent reaction.

This project aims to develop a much more efficient protocol to prototyping supported catalysts on lab-scale and evaluating their performance using a combination of 3D-printed multichannel integrated catalyst/ support/microreactors and high throughput flow reactor design to evaluate support structures and catalyst performance directly in the targeted process. Inclusion of machine learning/statistical design on the parameters of the catalyst/reactor printing stage will close the development loop and enable rapid improvement to each iteration of the printed catalyst/reactors. The key advantages of this new approach are: (i) wholistic development of catalyst and support for flow processes; (ii) rapid and low cost prototyping of new catalyst/support/reactor systems in each channel of the microreactors; and (iii) quick access to process data to enable reliable and efficient scale up.

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.