Developing a Crystal Design Framework to Accelerate the Discovery of Advanced Materials

About the Project

Context: Accelerating the development of crystalline materials requires more accurate evaluation of the structural landscapes of the ingredients during early-stage development. Current crystallisation screening of ingredients is often slow, manual, and material-intensive, which can delay discovery and increase the risk of late-stage failure, especially for complex, highly polymorphic ingredients. This project aims to reduce such risks by creating a data-driven framework that integrates experimental screening data from the project with predictable molecular descriptors that rank key properties. It is envisaged that this framework will guide the early-stage development of materials, while also providing an opportunity to integrate with performance, processing, and sustainability indicators relevant to the end-use applications. The project will benefit from experimental validation via industrial partners, which will be used to refine and further enhance the framework.

The project is broadly in crystalline materials design, with application in energetic materials, but uses a widely applicable methodology, and is fully funded for 4 years, with extensive funding available for continuous professional development for the selected candidate which includes placements with industrial partners.

Approach: The project will establish a Design–Make–Test–Analyse workflow. Design approaches will integrate widely applicable methodologies to evaluate a given target, which will be studied using high-throughput crystallisation methods and digital workflows developed by the project. Structural analysis will be supported by X-ray diffraction facilities at Heriot-Watt University for structure analysis. Testing by industrial partners will be used to validate design approaches, enhance the overall approach, and inform the design of a machine-learning model trained on data from the entire project.

Supervisory Team: The project is one of two IDLAs in this area at Heriot-Watt University and will benefit from close collaboration between the same supervisory team and industrial partners. Prof. Scott Dalgarno (established, Chair at HWU and Head of the Institute of Chemical Sciences) and Dr Marc Little (early career researcher) have excellent track records in synthetic supramolecular chemistry, computationally led materials design, X-ray diffraction, automation and accelerated discovery of crystalline materials, whilst Prof. Martin Paterson (established, Chair at HWU) brings expertise in the application of theoretical chemistry in self-assembly of supramolecular systems.

Funding Notes

This 4-year PhD studentship is open to Home (UK) applicants. The successful candidate will receive an annual tax-free stipend set £2,000 over the UKRI rate (£22,780 for 2025/26; subject to annual uplift), and tuition fees will be paid. We expect the stipend to increase each year.

The start date is October 2026. We encourage early applications as this advert may be removed before the deadline.