The discovery of materials enabled by molecular mapping

The discovery of materials for use in applications including energy, pollutant mitigation, and pharmaceuticals is likely to be accelerated by state-of-the-art computer modelling.

University of SouthamptonElectron microscope images of crystals of material discovered using new method.

Scientists have developed a method capable of revolutionising the way new materials are sought, designed and produced.

They are now using computer modelling to map how molecules assemble and crystallise to form new materials, each with different properties and potential applications.

Professor Graeme Day, Chemistry Professor at the University of Southampton, said: “When an engineer builds a dam or an aeroplane, the structure is first designed using computers.

“This is extremely difficult at the size and scale of molecules or atoms, which often assemble in non-intuitive ways.

“It is difficult to design at the atomic scale from scratch and the failure rate in new materials discovery is high. As chemists and physicists trying to discover new materials, we often feel like explorers without reliable maps.”

Using the simulations, scientists applied the approach to a range of known and hypothetical molecules. Materials with large methane storage capacities were discovered and synthesised which may have uses in natural-gas-powered vehicles. The research also led to the synthesis of the least dense molecular crystal that has ever been created.

The research was funded by the European Research Council and the Engineering and Physical Science Research Council (EPSRC) Scientists at the University of Southampton and the University of Liverpool.