Automated Approaches for Efficient, Scalable, and Sustainable Synthesis of Material Precursors

Description

Organic ligands are the fundamental building blocks for multiple classes of materials, e.g., metal-organic frameworks, COFs, and molecular solids, influencing structure, properties, and providing functional handles for specific applications. However, they also pose challenges: for example, metal-organic frameworks (MOFs) hold significant potential for multiple energy related technologies such as CO₂ capture and H₂ storage, but the ligand component is often prohibitively expensive (~50% of the manufacturing costs). It is imperative to reduce these production costs to unlock affordable direct air capture (DAC) and sorbent-based CO₂ capture systems.

This program will use robotic chemists and autonomous optimisation in high-throughput batch and flow workflows to develop novel synthetic pathways for high value organic compounds. Typical routes involve high pressures, temperatures, and expensive catalysts, and have multiple parameters that are currently extremely time-consuming to optimise, wasting material and time and resulting in poor sustainability metrics, undermining the ultimate goals of the material. Thus, this project will develop efficient optimisation routes for synthetic pathways that reduce costs by a) increasing the yield and selectivity of the reaction and b) reducing the energy requirements of the reaction. Hits will be scaled using flow synthesis to assess the scalability, environmental sustainability (CO₂ generation, waste production, raw material usage), and costs of the developed pathways at scale, and will be used for subsequent material production and testing in partnership with industrial collaborators.

This project is cross-discipline between Chemistry, robotics/automation, and Computer Science, and addresses a key problem in industrial materials science: identifying cost effective synthetic pathways for exotic organic compounds required for MOF manufacturing at scale. Prospective students will be comprehensively trained in multiple areas, including robotics, artificial intelligence (AI), organic synthesis, flow chemistry, and materials discovery.

This project will be supported by Baker Hughes and supervised by Prof Anna Slater (Chemistry) and Prof Andy Cooper (Chemistry). Any informal enquiries about the project can be directed to Anna.Slater@liverpool.ac.uk.

The global need for researchers with capabilities in materials chemistry, digital intelligence and automation is intensifying because of the growing challenge posed by Net Zero and the need for high-performance materials across multiple sectors. The disruptive nature of recent advances in artificial intelligence (AI), robotics, and emerging quantum computing offers timely and exciting opportunities for PhD graduates with these skills to make a transformative impact on both R&D and society more broadly.

The University of Liverpool EPSRC Centre for Doctoral Training in Digital and Automated Materials Chemistry is therefore offering multiple studentships for students from backgrounds spanning the physical and computer sciences to start in October 2025. These students will develop core expertise in robotic, digital, chemical and physical thinking, which they will apply in their domain-specific research in materials design, discovery and processing. By working with each other and benefiting from a tailored training programme they will become both leaders and fully participating team players, aware of the best practices in inclusive and diverse R&D environments.

This training is based on our decade-long development of shared language and student supervision between the physical, engineering and computer sciences, and takes place in the Materials Innovation Factory (MIF), the largest industry-academia colocation in UK physical science. The training content has been co-developed with 35 industrial partners and is designed to generate flexible, employable, enterprising researchers who can communicate across domains.

Applicant Eligibility

Candidates will have, or be due to obtain, a Master’s Degree or equivalent related to Physical Science, Engineering or Computational Science. Exceptional candidates with a First Class Bachelor’s Degree in an appropriate field will also be considered.

Application Process

Applicants are advised to apply as soon as possible no later than 17^th February 2025. The CDT will hold two rounds of applications assessment:

• Assessment Round 1: for all applications received between 11^th December 2024 – 15^th January 2025.
• Assessment Round 2: for all applications received between 16^th January 2025 – 17^th February 2025

Applicants who wish to be considered in Assessment Round 1 must apply by 15^th January 2025. Projects will be closed when suitable candidate has been identified (this could be before the 17th February 2025 deadline).

Please review our guide on “How to Apply” carefully and complete the online postgraduate research application form to apply for this PhD project in Chemistry.

We strongly encourage applicants to get in touch with the supervisory team to get a better idea of the project.

We want all our Staff and Students to feel that Liverpool is an inclusive and welcoming environment that actively celebrates and encourages diversity. We are committed to working with students to make all reasonable project adaptations including supporting those with caring responsibilities, disabilities or other personal circumstances. For example, if you have a disability you may be entitled to a Disabled Students Allowance on top of your studentship to help cover the costs of any additional support that a person studying for a doctorate might need as a result.

Please ensure you include the project title and reference number CCPR144 when applying.