'Digital alchemy' to reverse-engineer new materials

phys.org | 7/26/2012 | Staff
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In work that upends materials design, researchers have demonstrated with computer simulations that they can design a crystal and work backward to the particle shape that will self-assemble to create it.

It could lead to a new class of materials, such as crystal coatings that produce colors that never fade.

Results - Materials - Design - Understanding - Entropy

"These results turn materials design and our understanding of entropy on their heads," said Sharon Glotzer, the Anthony C. Lembke Department Chair of Chemical Engineering at the University of Michigan and senior author on the paper in Science Advances.

Materials with truly new properties typically have to be discovered by accident. For example, it took a playful experiment with cellophane tape and a lump of graphite to discover graphene in 2004—now a Nobel-winning wonder material for its combination of strength, flexibility, transparency and conductivity.

Serendipity - Materials - Scientists - Wonder - Material

Rather than waiting around for serendipity, materials scientists would like to dream up a wonder material and then figure out how to make it. It's this "inverse" approach to designing materials—working backward from the desired properties—that the team is calling "digital alchemy."

"It really allows us to focus on the outcome and leverage what we know to find a starting point to building that material," said Greg van Anders, a corresponding author on the paper and an assistant professor of physics at Queen's University in Kingston, Ontario. The research was done while he was at U-M previously.

Glotzer - Leader - Mechanism - Entropy - Entropy

Glotzer is a leader in studying how nanoparticles self-assemble through the surprising mechanism of entropy. While entropy is commonly thought of as a measure of disorder, Glotzer's team harnesses it to create ordered crystals from particles. They can do this because entropy is not really disorder, but rather, it's a measure of how free the system is. If the particles had a lot of space, they'd be distributed across it and oriented randomly—the collection of...
(Excerpt) Read more at: phys.org
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