FLEXICHEM: Flexible Digital Chemical Manufacturing Through Structure/Reactivity Relationships
Lead Research Organisation:
University of Leeds
Department Name: Chemical and Process Engineering
Abstract
We will create an artificially intelligent system which will self-optimise chemical manufacturing to flexibly adapt to variation in external factors (e.g. supply chain issues, cost, environment) by utilising chemical molecular property maps to suggest alternative suitable reagents, catalyst, solvents. This rapid, flexible system will be essential for promoting manufacturing by developing a more responsive chemical manufacturing framework. Here the routes will be tailored for agrochemical applications in line with our industrial partners' interests, but the components of the technology will be transferable across differing chemical manufacturing sectors. We will assemble and program a system capable of conducting several discrete chemical processing options including (i) changing catalyst or reagent choice (ii) altering reactor configuration (e.g. batch to CSTR) (iii) differing requirements based on response to external influences (e.g. cost changes due to COVID19). The system will be programmed by computationally intelligent algorithms which enable self-optimisation of the processes without user interaction or their immediate knowledge (i.e. being invisible) and made accessible through a user-friendly interface.
Publications
Villares M
(2024)
Comparison of dimensionality reduction techniques for the visualisation of chemical space in organometallic catalysis
in Artificial Intelligence Chemistry
| Description | Accelerated Development of Pharmaceutical Processes Through Digitally Coupled Reaction Screening and Process Optimisation |
| Amount | £1,700,000 (GBP) |
| Funding ID | APP13190 |
| Organisation | Engineering and Physical Sciences Research Council (EPSRC) |
| Sector | Public |
| Country | United Kingdom |
| Start | 06/2024 |
| End | 07/2027 |
| Description | Holistic Self-Optimisation of Telescoped Flow Sequences to Reduce the Manufacturing Cost of Essential Medicines |
| Amount | £591,347 (GBP) |
| Funding ID | INV-056918 |
| Organisation | Bill and Melinda Gates Foundation |
| Sector | Charity/Non Profit |
| Country | United States |
| Start | 05/2023 |
| End | 12/2025 |
| Description | Mediforge EPSRC Manufacturing Hub |
| Amount | £12,000,000 (GBP) |
| Funding ID | APP10434 |
| Organisation | Engineering and Physical Sciences Research Council (EPSRC) |
| Sector | Public |
| Country | United Kingdom |
| Start | |
| Description | CHAIR winterschool |
| Form Of Engagement Activity | Participation in an activity, workshop or similar |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Postgraduate students |
| Results and Impact | The aim was to train 15 young (PhD) chemists to the audience in the use of flow chemistry and digital technologies |
| Year(s) Of Engagement Activity | 2022 |
| URL | https://chair-itn.eu/2022/10/oktober-flow-fest-22/ |
| Description | Canadian Research Tour (UBC, UVic and CSC) |
| Form Of Engagement Activity | A formal working group, expert panel or dialogue |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Postgraduate students |
| Results and Impact | Formed links with some of the partners of the acceleration consortium in Canada - world leaders in automation/digitisation. https://www.chem.ubc.ca/industry-40-developing-reactors-can-design-execute-and-analyse-experiments-autonomously https://www.cheminst.ca/conference/canadian-chemistry-conference-and-exhibition-2023/program/program-overview/ https://twitter.com/chemistryatuvic/status/1670823914681909248 |
| Year(s) Of Engagement Activity | 2023 |
| URL | https://www.cheminst.ca/conference/canadian-chemistry-conference-and-exhibition-2023/program/program... |
| Description | EPSRC ATLAS launch event @ Imperial - Self optimising Reactors for Industry 4.0 |
| Form Of Engagement Activity | A formal working group, expert panel or dialogue |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Postgraduate students |
| Results and Impact | ca. 100 expert audience members discussed the future of automation in the chemical sciences. Afterwards, several requests for collaboration and support of proposals were made related to the research presented |
| Year(s) Of Engagement Activity | 2023 |
| URL | https://twitter.com/AtlasFacility/status/1649064067728900097 |
| Description | IChemE Keynote Lecture: Industry 4.0: Self-optimised development of Pharmaceutical Processes |
| Form Of Engagement Activity | A formal working group, expert panel or dialogue |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Postgraduate students |
| Results and Impact | This one-day meeting explored how future manufacturing plants will need to evolve as we strive towards net-zero carbon processes and respond to the depletion of traditional resources. Topics will include: multi-step synthesis and reactor design, process integration and control, catalysis and selectivity enhancement, the application of big data and machine learning, atom efficiency, sustainability and robotics. (text taken from website) |
| Year(s) Of Engagement Activity | 2023 |
| URL | https://www.icheme.org/knowledge-networks/communities/special-interest-groups/catalysis/events/28-03... |
| Description | Leverhulme Research Centre for Functional Materials Symposium |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Postgraduate students |
| Results and Impact | Spoke at LRC2022 and formed plans with Dr. Anna Slater to incorporate Self-optimising flow reactors with materials applications |
| Year(s) Of Engagement Activity | 2022 |
| URL | https://www.liverpool.ac.uk/leverhulme-research-centre/events/symposium/agenda/ |
| Description | Presentation at SciX - Cincinnati |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Industry/Business |
| Results and Impact | 100 experts in spectroscopy attended event, which raised questions about the potential for spectroscopy and international collaboration for self-optimising flow reactors |
| Year(s) Of Engagement Activity | 2022 |
| URL | https://www.scixconference.org/resources/2022%20SciX%20MASTER/SciX2022FinalProgramDownload.pdf |
| Description | Presentation at Swiss Chemical Society |
| Form Of Engagement Activity | Participation in an activity, workshop or similar |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Industry/Business |
| Results and Impact | Spoke to international audience, mainly industrialists about use of self-optimising flow reactors. This resulted in a hire from our team of PDRAs into industry to establish a system |
| Year(s) Of Engagement Activity | 2022 |
| URL | https://scg.ch/component/eventbooking/flow-ai22 |
| Description | Presentation at Syngenta, Stein, Switzerland |
| Form Of Engagement Activity | A formal working group, expert panel or dialogue |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Industry/Business |
| Results and Impact | As a follow-on to the talk at the Swiss Chemical Society was invited to Syngenta to present work on self-optimising flow reactors leading to practice changes in their systems |
| Year(s) Of Engagement Activity | 2022 |
| Description | SCI Yorkshire and the Humber Group Annual Awards 2023 |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | National |
| Primary Audience | Supporters |
| Results and Impact | Professor Richard Bourne - Chemistry for Industry Award presentation This award is presented to an individual for the successful application of chemistry to enable or support sustainable industrial development in the region. Presented on the research with Pharmaceutical partners and how the use of automation is enabling better, faster and more efficient process development. |
| Year(s) Of Engagement Activity | 2023 |
| URL | https://www.soci.org/events/yorkshire-and-the-humber-group/2023/sci-yorkshire-and-the-humber-group-a... |