A team at Ohio University carried out a series of simulations showing how coal can be converted to valuable—and carbon-neutral—materials like graphite and carbon nanotubes.
Using the Pittsburgh Supercomputing Center’s Bridges-2 system, the researchers simulated coal and graphite in computer software and recreated the coal-to-graphite conversion virtually. Generations of scientists know that, at least in theory, it is possible to convert coal to graphite if the fossil fuel is put under enough pressure at a high enough temperature.Pure graphite is a series of sheets made up of six-carbon rings.
Aromatic bonds have another virtue, important in electronic technology. The pi electrons move easily from ring to ring and sheet to sheet. This makes graphite conduct electricity, even though it is not a metal. “To push out the amorphous-graphite paper we needed to do a lot of serious analysis,” said Chinonso Ugwumadu, a doctoral student in Drabold’s group. “Compared to other systems which we have, Bridges is the fastest and most accurate. Our home systems … take about two weeks to simulate 160 atoms. With Bridges, we can run 400 atoms over six to seven days using density functional theory.”
Their results were more complicated than the team had expected. The sheets did form. But the carbon atoms didn’t entirely develop simple, six-carbon rings. A fraction of the rings had five carbons; others had seven.
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