envirogy

Marketplace

  • Eriez Waste Management
    Eriez

    All metals recovery with Eriez at RWM 2017

    Eriez will be showcasing their ECS module for complete ferrous and non-ferrous metals separation on stand 5P10-Q11 at the Recycling and Waste Management show taking place at the NEC, Birmingham from the 12th to 14th of September 2017.

  • Bunting Magnetics Europe Ltd Waste Management
    Bunting Magnetics Europe Ltd

    Combined Magnetic Separation Force on display at RWM2017

    For the first time, the combined Magnetic Separation force of Bunting Magnetics Europe Ltd and Master Magnets will be on stand 5P80 at RWM 2017 (NEC, Birmingham, UK 12th – 14th September 2017).

  • RWM 2017 Trade Shows & Conferences
    RWM 2017

    New features and event zones for RWM 2017

    Bigger, better and more collaborative, the UK's premier event dedicated to Energy, Water, Recycling, Renewables and Waste Management is relaunched

  • F&P Sponsors Movers & Shakers
    F&P Sponsors

    F&P reports 'significant interest' at AD and Biogas Exhibition

    Green energy businesses are crying out for investment, and looking at the alternative finance sector to provide it, according to F&P Sponsors, the P2P lending specialist.

RWM button left

Monday, 27 March 2017 11:13

Molecule maps could speed up pollution control and energy technologies

University science researchers have developed a new method they say has the potential to revolutionise the search for, design and production of new materials.

The researchers, at the University of Southampton working with colleagues at the University of Liverpool, used sophisticated computer modelling to map how molecules assemble and crystallise to form new materials – each molecule leading to a myriad of possible structures, each with different properties and possible applications.

This new approach, published in the journal Nature, could accelerate the discovery of materials for key applications in energy, pollution control, pharmaceuticals and a host of other fields.

molecules uni southampton copyProfessor Andrew Cooper, Director of the Materials Innovation Factory at the University of Liverpool, explains: "Each molecule has an associated energy surface, which you can think of as being like the map of a desert island. Some islands contain treasure in the form of useful new materials, but most don't. There is an almost limitless number of molecules that we could, in principle, make – this new method tells us which islands to search and what to look for."

Graeme Day, a Professor of Chemical Modelling at the University of Southampton, continues: "When an engineer builds a dam or an aeroplane, the structure is first designed using computers. This is extremely difficult at the size 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."

Unlike engineers, chemists are not truly free to make any structure that they want: they are limited to discovering structures that correspond to the optimised positions of atoms—known as local minima—on a highly complex energy surface. This surface can only be fully represented in many dimensions, so cannot be easily conceptualised.

However, the UK team has combined methods that predict how molecules will form crystal structures, with computer simulations that predict the properties of these structures. The result is relatively simple colour-coded maps which can be used, by researchers without a computational background, to locate the best materials for specific applications. For example, a researcher trying to create a highly porous material to store a particular gas might use the map to identify the best molecules that optimise this property.

In the simulations highlighted in their paper, the researchers applied this new approach to a series of known and hypothetical molecules, which led to the discovery and synthesis of materials with large methane storage capacities, which has ramifications for natural-gas-powered vehicles. The research also led to the synthesis of the least dense molecular crystal that has ever been created, showing how computational methods can be used to discover unprecedented properties.

The project was funded by the European Research Council and the Engineering and Physical Science Research Council (EPSRC). The work was carried out in the UK, but the team included researchers from Spain, China, Poland, Canada and America.

LINK
Functional materials discovery using energy–structure–function maps


RWM button right