MSGID: 1:317/3 64a6436f   
   PID: hpt/lnx 1.9.0-cur 2019-01-08   
   TID: hpt/lnx 1.9.0-cur 2019-01-08   
   sustainable technologies    
    A mathematical algorithm developed by University of Liverpool researchers   
   could signal a step change in the quest to design the new materials that are   
   needed to meet the challenge of net zero and a sustainable future.    
      
     Date:   
         July 5, 2023   
     Source:   
         University of Liverpool   
     Summary:   
         New research could signal a step change in the quest to design the   
         new materials that are needed to meet the challenge of net zero and   
         a sustainable future. Researchers have shown that a mathematical   
         algorithm can guarantee to predict the structure of any material   
         just based on knowledge of the atoms that make it up.   
      
      
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   New research by the University of Liverpool could signal a step change   
   in the quest to design the new materials that are needed to meet the   
   challenge of net zero and a sustainable future.   
      
   Publishing in the journal Nature, the Liverpool researchers have shown   
   that a mathematical algorithm can guarantee to predict the structure of   
   any material just based on knowledge of the atoms that make it up.   
      
   Developed by an interdisciplinary team of researchers from the University   
   of Liverpool's Departments of Chemistry and Computer Science, the   
   algorithm systematically evaluates entire sets of possible structures   
   at once, rather than considering them one at a time, to accelerate   
   identification of the correct solution.   
      
   This breakthrough makes it possible to identify those materials that can   
   be made and, in many cases, to predict their properties. The new method   
   was demonstrated on quantum computers that have the potential to solve   
   many problems faster than classical computers and can therefore speed   
   up the calculations even further.   
      
   Our way of life depends on materials -- "everything is made of   
   something." New materials are needed to meet the challenge of net   
   zero, from batteries and solar absorbers for clean power to providing   
   low-energy computing and the catalysts that will make the clean polymers   
   and chemicals for our sustainable future.   
      
   This search is slow and difficult because there are so many ways that   
   atoms could be combined to make materials, and in particular so many   
   structures that could form. In addition, materials with transformative   
   properties are likely to have structures that are different from those   
   that are known today, and predicting a structure that nothing is known   
   about is a tremendous scientific challenge.   
      
   Professor Matt Rosseinsky, from the University's Department of Chemistry   
   and Materials Innovation Factory, said: "Having certainty in the   
   prediction of crystal structures now offers the opportunity to identify   
   from the whole of the space of chemistry exactly which materials can be   
   synthesised and the structures that they will adopt, giving us for the   
   first time the ability to define the platform for future technologies.   
      
   "With this new tool, we will be able to define how to use those chemical   
   elements that are widely available and begin to create materials to   
   replace those based on scarce or toxic elements, as well as to find   
   materials that outperform those we rely on today, meeting the future   
   challenges of a sustainable society."  Professor Paul Spirakis, from the   
   University's Department of Computer Science, said: "We managed to provide   
   a general algorithm for crystal structure prediction that can be applied   
   to a diversity of structures. Coupling local minimization to integer   
   programming allowed us to explore the unknown atomic positions in the   
   continuous space using strong optimization methods in a discrete space.   
      
   Our aim is to explore and use more algorithmic ideas in the nice adventure   
   of discovering new and useful materials. Joining efforts of chemists   
   and computer scientists was the key to this success."  The research team   
   includes researchers from the University of Liverpool's Departments of   
   Computer Science and Chemistry, the Materials Innovation Factory and   
   the Leverhulme Research Centre for Functional Materials Design, which   
   was established to develop new approaches to the design of functional   
   materials at the atomic scale through interdisciplinary research.   
      
   This project has received funding from the Leverhulme Trust and the   
   Royal Society.   
      
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   Source: Materials provided by University_of_Liverpool. Note: Content   
   may be edited for style and length.   
      
      
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   Journal Reference:   
      1. Vladimir V. Gusev, Duncan Adamson, Argyrios Deligkas, Dmytro   
      Antypov,   
         Christopher M. Collins, Piotr Krysta, Igor Potapov,   
         George R. Darling, Matthew S. Dyer, Paul Spirakis,   
         Matthew J. Rosseinsky. Optimality guarantees for crystal   
         structure prediction. Nature, 2023; 619 (7968): 68 DOI:   
         10.1038/s41586-023-06071-y   
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   Link to news story:   
   https://www.sciencedaily.com/releases/2023/07/230705115134.htm   
      
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