Algorithmic breakthrough unlocks path to sustainable technologies
by Staff Writers
Liverpool UK (SPX) Jul 06, 2023
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 paper` Optimality Guarantees for Crystal Structure Prediction' (doi:10.1038/s41586-023-06071-y) is publishing in the journal Nature.
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.Research Report:Optimality Guarantees for Crystal Structure Prediction
Artificial Intelligence Analysis
Defense Industry Analyst:
This article would be relevant to a defense industry analyst as it discusses a breakthrough in developing new materials that are needed to meet the challenge of net zero and a sustainable future. This could have implications for the future of defense technologies, as these new materials could be used to create lighter, more efficient weapons and defense systems. The analyst would be able to use the algorithm discussed in the article to evaluate entire sets of possible structures and increase the speed of predictions of the correct solution. The primary audience for this analyst would be those interested in the future of defense technologies.
Stock Market Analyst:
This article would be relevant to a stock market analyst as it discusses a breakthrough in developing new materials that are needed to meet the challenge of net zero and a sustainable future. This could have implications for the future of the stock market, as the new materials could be used to create products that have a positive environmental impact and be financially beneficial for investors. The primary audience for this analyst would be those interested in the potential of the stock market to benefit from sustainable technologies.
General Industry Analyst:
This article would be relevant to a general industry analyst as it discusses a breakthrough in developing new materials that are needed to meet the challenge of net zero and a sustainable future. This could have implications for a variety of industries, as the new materials could be used to create products that have a positive environmental impact and be financially beneficial for businesses. The primary audience for this analyst would be those interested in the potential of various industries to benefit from sustainable technologies.
Analyst Summary
: The University of Liverpool has published research in the journal Nature that shows a mathematical algorithm can guarantee to predict the structure of any material just based on knowledge of the atoms that make it up. This breakthrough could have implications for a variety of industries, as it makes it possible to identify those materials that can be made and to predict their properties. It also has the potential to speed up the calculations by using quantum computers. This could be beneficial for the defense industry, stock market, and other industries as the new materials can be used to create products with a positive environmental impact that are financially beneficial. By comparing this articles content with significant events and trends in the space and defense industry over the past 25 years, correlations can be made between the new breakthrough and the need for sustainable technologies. Investigative questions that analysts can pose to further understand the implications of the article include: What are the specific applications of the algorithm in the defense industry? How could this algorithm be used in the stock market to create environmentally sustainable products? What other industries could benefit from this algorithm? What new materials could potentially be developed using this algorithm? How can quantum computers be used to speed up the calculations even further?
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