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Simpler Method Devised For Modeling Molecular Structure
June 4, 2018

Who would guess that cracking the mystery of how infinitesimally small atoms arrange themselves at the edges of crystals in advanced materials could be as simple as one, two, three?

Modeling the molecular structure of a crystal’s surface normally requires powerful computers, but University of Wisconsin-Madison (UW-Madison) engineers have devised a much simpler method – one that’s as easy as counting with pencil and paper.

The simple strategy could help bring about ultrafast computer chips based on materials other than silicon.

“We were surprised to find that it was, in fact, so simple,” says Jason Kawasaki, a UW-Madison professor of materials science and engineering. “With some pretty small tweaks, we could predict structures that were quantitatively very accurate.”

According to information, they were so accurate that his new prediction approach, published recently in the journal Science Advances, offers a quick and easy procedure to zero in on promising materials for use in advanced electronics such as quantum computers that solve problems much more quickly than conventional silicon-based machines.

“Before being able to use materials in interesting ways for next-generation devices, you need to understand how the structure changes at the surface,” says Prof. Kawasaki.

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