Matthew Roscoe

Project: Digital Exploration and Structural Modelling of Hybrid Glass Formers

Supervisors: Lauren McHugh, Matthew Dyer

What inspired you to pursue this project and join the DAMC CDT?

My decision to pursue this PhD project at the University of Liverpool was partly due to my master’s research here, where I investigated SrRuO₃-based perovskite catalysts for green hydrogen production via electrolysis of water. Working on these complex materials confirmed my enthusiasm for materials chemistry, particularly the potential to address global energy challenges. I enjoyed exploring how subtle compositional changes influence properties like catalytic activity and stability and applying fundamental chemical principles to rationalise these behaviours.

This experience motivated me to explore other complex systems that could potentially offer environmental and economic benefits and meet growing societal needs. The glass materials industry presents a diverse range of novel frameworks, including MOF- and HOIP-based systems, with interesting composition, structure and property relationships to investigate.

I became increasingly aware that modern materials discovery depends on computational modelling alongside experimental data. Techniques such as coding through Python, density functional theory, molecular dynamics and machine learning reduce reliance on trial-and-error synthesis, making research more sustainable and efficient. With limited undergraduate exposure to these methods, I was eager to develop my computational knowledge. DAMC offers me training in these techniques and will allow me to contribute meaningfully to future collaborative research and industry-based occupations.

What is your research project about, and what impact do you hope it will have?

My research focuses on a novel set of hybrid organic–inorganic perovskite (HOIP) materials comprising dicyanamide X-sites, divalent transition-metal B-sites (Mn²⁺, Fe²⁺, Co²⁺, Ni²⁺), and adamantyl ammonium A-sites. This builds on previous work in my group that explored similar systems with tetraalkyl ammonium A-sites. I aim to understand how introducing the rigid, bulky adamantyl group influences structural, thermal and electronic properties, and to rationalise these differences using fundamental chemical principles. Experimentally, I investigate crystallinity and bonding (XRD, FTIR, NMR, CHN, SEM), porosity (gas sorption), thermal stability (TGA/DSC), and electronic behaviour (UV–Vis), examining both crystalline and amorphous phases. As well as this, I apply computational tools, including Python scripting, density functional theory, molecular dynamics and machine learning, to model and explain observed behaviour. Ultimately, I hope to reveal what these unusual materials are capable of and identify properties that could make them attractive for future industrial applications.

What has been the most exciting or rewarding part of your PhD journey so far and how does your project benefit from being part of an interdisciplinary CDT?  

Visiting DESY in Hamburg to work with a synchrotron on porous MOF-based materials was a particularly great experience. I have also enjoyed developing computational skills in DFT and Python, which not only strengthen my own project but will allow me to support others in my research group with gathering computational data for their materials. Being part of the CDT enhances my work on these novel materials by integrating experimental insight with advanced modelling approaches.