Discovery of Porous Organic Crystals Guided by Energy–Structure–Function Maps

This studentship forms part of a wider programme in the Leverhulme Research Centre for Functional Material Design (https://www.liverpool.ac.uk/leverhulme-research-centre/), focusing on the development of fundamentally new methods to design functional materials. The project will be supervised by Professor Andrew Cooper FRS. The studentship is fully funded for a period of 42 months starting in October 2018.

Porous solids are useful for applications such as catalysis and molecular separations. Most porous materials are extended networks, such as metal–organic frameworks (MOFs), but in Liverpool, we have created a new class of porous solids that are constructed from discrete organic molecules (ACS Cent Sci., 2017, 3, 544). This studentship will focus on the design of these materials using crystal structure prediction (CSP), building on recent developments made with collaborator Professor Graeme Day at the University of Southampton (Nature, 2017, 543, 657). Recently, we set out our broad vision for this area in a Research News article (Adv. Mater., 2017, DOI: 10.1002/adma.201704944): this PhD project will focus on the targeted discovery of a new and as yet unknown class of materials using this methodology.

The project will involve the computational prediction of structure and properties for new porous solids, followed by their preparation in the lab. As such, this project offers a unique cross-disciplinary training in computational design, synthetic materials chemistry, and crystallization and crystallography. There will also be opportunities to use robotic platforms in the Materials Innovation Factory. We welcome applications from candidates with an interest in computational chemistry, synthetic organic chemistry, or both disciplines. The aim is to combine both computation and synthesis, but there is scope to tailor the balance in the project depending on the specific interests of the successful candidate: for example, the programme could be mostly computational with a smaller synthetic component, or vice versa. In general, this PhD project reflects our broader philosophy of incorporating computational design as a routine day-to-day tool for the design of new functional materials. The project will be based in the new Materials Innovation Factory. Details on the Cooper Group can be found on our website (Twitter: @AICooperGroup).

Qualifications: Applications are welcomed from students with a 2:1 or higher masters degree or equivalent in Computer Science or Chemistry, particularly those with some of the skills directly relevant to the project outlined above.

Please apply by completing the online postgraduate research application form here: https://www.liverpool.ac.uk/study/postgraduate-taught/applying/online/
Please ensure you quote the following reference on your application: Discovery of Porous Organic Crystals Guided by Energy–Structure–Function Maps (Cooper LRC113)