Member of the Institute of Physics

Fellow of the Higher Education Academy

Member of the Scottish Plastics and Rubber Association

My group models a range of materials using multiscale simulations including sustainable plastics, polymer thin films and composites, molecular crystals, solid-liquid interfaces and oxide materials. In these systems the interfacial properties are crucial in understanding and controlling the system, for example, heterogeneous crystal nucleation of polymer or small molecule systems. We have a broad interest in materials science and engineering and enjoy collaborating with experimentalists and industrial partners.  For more information please visit my group webpage.

My teaching philosophy is to provide the best learning environment by challenging students through providing questions related to everyday exampes, that develop student's understanding and problem solving skills.

I am the course organiser and a lecturer for CP102 Introduction to Chemical Engineering: Fundamentals, Techniques and Tools, and the distance learning course CP108 Mathematics for Chemical Engineers. I also supervise CP407 design projects and 18350 MEng projects.

Polymers

The properties of polymer composites are dependent on the interface between the polymer and surface. We have developed multiscale models to explore how surfaces affect the polymer properties, such as melt structure, glass transition and crystallisation. We also study sustainably-sourced and compostable polymers including polyhydroxyalkanoates, alginates and chitin/chitosan. We are investigating how the addition of filler particles and plasticisers may help to improve the properties, leading to uptake of sustainable plastics in applications such as food packaging.

Heterogeneous Nucleation

Nucleation mainly occurs via heterogeneous mechanisms, with the nucleus forming on a surface or interface, rather than in bulk solution. We use molecular dynamics simulations to study the composition, structure and dynamics of the solution at the interface region, which can have significantly different properties than in the bulk region.

Adsorption and self-assembly

​Adsorption of molecules to surfaces is important in a wide range of systems, including soft-hard matter interfaces, and self-assembly. We use quantum density functional theory to study the adsorption of molecules onto surfaces.

Force field optimisation

​To model systems using classical MD it is crucial to have a force field that accurately describes the behaviour of the system. In interfacial systems the interaction at the interface is particularly important but experimental information is not often available. We use quantum density functional theory calculations to optimise interface force fields. For crystallising systems the force field should describe both crystal and amorphous/solution phases. We validate force field to describe both phases based on available data.

Density functional theory (DFT): electronic structure, adsorption and surface energies, vibrational frequencies etc.

Molecular dynamics (MD) simulations: structure and dynamics of thin films, liquids, solutions, solids etc. using all-atom and/or coarse-grained force fields.