Computational science

Professor Angelos Michaelides of University College London has been awarded the Corday-Morgan Prize for ‘the development of computational methods and applications that have significantly advanced understanding of several important chemical systems’. His work aims to model, describe and predict the properties of materials.

He works closely with Professor Felix Fernandez-Alonso, Molecular Spectroscopy Group Leader at ISIS. They jointly supervised PhD student Gabriella Graziano, whose thesis provided an improved description of soft-layered materials, such as graphite and boron nitride. These materials are characterised by being extremely strong in one plane but are ‘soft’ – that is weakly bound – in another: layers slide over one another with ease. Such materials are important in catalytic and environmental systems.

The collaboration combines Professor Michaelides’ expertise in computational modelling with the ISIS group’s extensive experience of working with neutron beams. Professor Fernandez-Alonso notes that “the collaboration is part of a wider strategy of working with top-notch theoretical scientists.”

Electronic components

Professor Dermot O’Hare of Oxford University has been awarded the Tilden Prize for his ‘creative work on synthesis, reactivity and advanced characterisation of molecular inorganic compounds and materials spanning organometallic chemistry to framework and layered materials’.

He has used ISIS to conduct hydrothermal synthesis experiments, where crystals form in water at elevated temperatures and pressures. Resulting materials, for example barium titanate, are used in electronic devices due to their special properties, such as electrical resistances that vary with temperature.

“The advantages of using neutron beams, as opposed to X-rays, for these studies are twofold” notes Dr Ron Smith – Professor O’Hare’s long-term collaborator. “First, neutrons are easily able to penetrate the reaction vessel to probe the bulk mixture inside. Secondly, neutrons are scattered by atomic nuclei and may therefore have advantages when investigating structures containing light atoms. So using ISIS enables researchers to look at reactions in real-time, observe crystal structures in the reaction mix and understand the mechanisms of chemical processes. It is possible to genuinely view reactions without interrupting the process to make measurements.”

Long-life batteries

Professor Peter Bruce of Oxford University has been awarded the Liversidge Award for his contributions to the ‘chemistry of energy conversion and storage, particularly pioneering the lithium-air battery, and the discovery of ionic conductivity in crystalline polymers’.

Professor Bruce regularly uses ISIS to conduct extensive studies of the structure of materials used in battery electrodes. By placing lithium batteries in a neutron beam, he is able to study what happens to the charge-carrying lithium ions in the crystal structures during many charging/discharging cycles. As lithium is a light element, neutron scattering is more effective than using X-rays.

His recent work focuses on the synthesis of nanomaterials for lithium-ion batteries, the challenges of the lithium-air battery – a potentially smaller, longer-lasting, more powerful battery – and the influence of order on the ionic conductivity of polymer electrolytes.

Industrial applications

Professor Avelino Corma of the Instituto de Tecnología Química UPV-CSIC in Spain has been awarded the Spiers Memorial Award for the ‘introduction of new concepts for the synthesis of microporous and mesoporous inorganic materials and their application in heterogeneous catalysis which have resulted in an extensive range of industrial applications’. He has also used ISIS for his research.

All of us here at ISIS would like to congratulate our users on winning the prizes, which recognise their hard work in advancing the chemical sciences.