Molecular 'treasure maps' to help discover new materials
by Staff Writers
Southampton, UK (SPX) Mar 23, 2017
Scientists at the University of Southampton working with colleagues at the University of Liverpool have developed a new method which has the potential to revolutionise the way we search for, design and produce new materials.
The researchers 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.
"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," explains Graeme Day, a Professor of Chemical Modelling at the University of Southampton.
"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."
Professor Andrew Cooper, Director of the Materials Innovation Factory at the University of Liverpool, continues: "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."
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.
Minneapolis MN (SPX) Mar 17, 2017
A team of researchers, led by the University of Minnesota, has developed a groundbreaking one-step, crystal growth process for making ultra-thin layers of material with molecular-sized pores. Researchers demonstrated the use of the material, called zeolite nanosheets, by making ultra-selective membranes for chemical separations. These new membranes can separate individual molecules based o ... read more
University of Southampton
Space Technology News - Applications and Research
|The content herein, unless otherwise known to be public domain, are Copyright 1995-2024 - Space Media Network. All websites are published in Australia and are solely subject to Australian law and governed by Fair Use principals for news reporting and research purposes. AFP, UPI and IANS news wire stories are copyright Agence France-Presse, United Press International and Indo-Asia News Service. ESA news reports are copyright European Space Agency. All NASA sourced material is public domain. Additional copyrights may apply in whole or part to other bona fide parties. All articles labeled "by Staff Writers" include reports supplied to Space Media Network by industry news wires, PR agencies, corporate press officers and the like. Such articles are individually curated and edited by Space Media Network staff on the basis of the report's information value to our industry and professional readership. Advertising does not imply endorsement, agreement or approval of any opinions, statements or information provided by Space Media Network on any Web page published or hosted by Space Media Network. General Data Protection Regulation (GDPR) Statement Our advertisers use various cookies and the like to deliver the best ad banner available at one time. All network advertising suppliers have GDPR policies (Legitimate Interest) that conform with EU regulations for data collection. By using our websites you consent to cookie based advertising. If you do not agree with this then you must stop using the websites from May 25, 2018. Privacy Statement. Additional information can be found here at About Us.