Self-optimising reactors for supramolecular materials discovery

Supramolecular systems—such as macrocycles, molecular cages, interlocked species, or extended assemblies or materials—are making an impact in diverse fields and applications: from healthcare to energy and the environment. However, these species are often hard to make, hard to characterise, and even harder to optimise and scale up for industrial use, especially when multiple reversible and/or non-covalent interactions are involved. This studentship will address this challenging issue by developing self-optimising continuous flow reactors to explore, optimise, and scale the production of supramolecular systems.

Flow chemistry – where reagents are passed continuously through heated tubing – has unique advantages of reproducibility, mixing, scalability, and wider process windows compared to traditional batch processes. Adding automation, in-line measurement, and flexible reaction configurations makes flow chemistry an exciting new way to study the synthesis and self-assembly of supramolecular systems. This project will build on our recent progress in the area of flow chemistry,^1-5 low-symmetry cage systems,^{6, 7} and macrocyclic species^{3, in prep} to develop automated screening platforms for complex supramolecular species.

This PhD position has two key objectives:

1)     Develop novel procedures for the self-optimisation of single- and multi-step continuous flow processes relevant to supramolecular systems (e.g., cage synthesis and post-synthetic modification, or macrocycle synthesis and crystallisation), including in-line analysis.

2)     Use these methods to produce libraries of supramolecular species and test their properties and application (e.g., porosity, separation of industrially relevant substrates, biological activity, pollutant capture,…)

Example project: We have recently discovered two macrocycles that act as molecular hinges (JACS2021) and that may have antimicrobial properties.³ These macrocycles are readily prepared in high yield in flow and have extensive scope for functionalisation to form traps for guest species or act as a platform for drug candidates, especially if new macrocycles can be autonomously identified and optimised in terms of yield and selectivity. Libraries of new macrocycles will be screened for antimicrobial activity and dynamic behaviour as responsive traps for a range of guests of interest.

This project will be based in the group led by Dr Anna Slater (http://agslatergroup.com) in collaboration with Professor Andrew Cooper (https://www.liverpool.ac.uk/cooper-group/) and Professor Richard Bourne (https://www.bournelab.co.uk/), drawing on skills and equipment in all three teams. Planned visits to the iPRD in Leeds will provide training and skills in coding, reactor development, and autonomous optimisation algorithms^8,9 that will be embedded in the labs at Liverpool. The project will also have access to unique facilities in the state-of-the-art Materials Innovation Factory (https://www.liverpool.ac.uk/materials-innovation-factory).

We are looking for candidates with an enthusiasm for research, multidisciplinary collaboration and tackling challenging problems through teamwork. You do not need to have experience with flow chemistry; the successful candidate will be provided with comprehensive training. Experience in organic synthesis or supramolecular chemistry would be an advantage.

Applications should be made as soon as possible but no later than 16^th April 2023. If candidates are identified before this date the position may be closed earlier – please get in touch at an early stage if you are interested.

Applicants should hold, or expect to obtain, a degree (equivalent to a UK 1^st or 2:1) in chemistry, materials science or a related discipline.

To apply please visit: https://www.liverpool.ac.uk/study/postgraduate-research/how-to-apply/. Please include Curriculum Vitae, two reference letters, degree transcripts to date, and a cover letter (max 1 page) describing your motivation for applying and relevant experience. Please ensure you quote reference CCPR058 in your application.