Computational materials science

Areas of research

Liquid metal alloys for carbon dioxide reduction

Alloys of gallium are so-called low-temperature liquid metals, which melt at just above room temperature. Mixing in a little bit of tin or indium to liquid gallium makes it a very active catalyst that can convert the harmful greenhouse gas CO₂ to the industrially useful compound, formate. Using density functional theory and molecular dynamics simulations, we explore what key features of liquid Ga-alloys make them such effective catalysts.

Understanding dynamic materials

When materials are in the liquid state, their atoms don’t behave the same way as our usual solids. Instead, the chaotic and dynamic motion of atoms in the liquid state confers fascinating new properties—including high catalytic activity, structural flexibility, and ‘self-healing’ properties. In our atomic-scale simulations, we track and understand this dynamic motion, linking it to key physical properties via statistical methods.

Controlling liquid metals with solid supports

In order to harness the full potential of liquid metals, we need a way to adapt and control their chaotic structures. We explore the support-tuning of liquid metal materials by placing them on top of solid supports which influence their structures. This route of investigation provides opportunities for the rational design and industrial implementation of well-controlled liquid metal structures.