A Supramolecular Approach to Advanced Materials Through Computational Design

About the Project

Context: There is an important global need to design new materials with improved safety and advanced functionality for defence and civilian applications. Understanding how the structural and electronic properties of materials are affected by chemical and structural modification is essential, particularly for multi-component materials and for applications such as sensing, capturing, storing, or controlled degradation. This Industrial Doctoral Landscape Award aims to build a bottom-up computational workflow, integrated with experiments, to accelerate the discovery of selective host–guest systems for energetic material applications. The project will benefit from a feedback loop that integrates testing by industrial partners to validate predictions and assess physical properties, including impact sensitivity. The project is broadly in supramolecular materials design, with application in 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. The studentship will benefit from very close working with industrial partners that have established links with the supervisory team; placements with industrial partners will play a key role in project development and steering.

Approach: The project will use theory-driven computational methods to understand the structural and electronic properties of energetic materials and guide experimental discovery of new porous hosts and host–guest (H:G) complexes. Density Functional Theory and QM/MM approaches will map energetic landscapes, bond strengths, electrostatic features, and crystallisation behaviour, forming a feedback loop with experiments. Modelling intrinsically cavity-containing hosts and systematically varying structural features will identify optimal interactions with target energetics. The workflow will direct synthesis, high-throughput screening, and the design of scalable, cost-effective hosts. Ultimately, theory may also propose novel, complementary high‑nitrogen hosts that yield bespoke H:G EM systems with enhanced properties.

Supervisory Team: The project is one of two IDLA projects in this area being advertised at Heriot-Watt University. Both IDLA 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.