New Materials May Drastically Improve Biofuel and Petroleum Processing

Scientists have identified materials that could improve biofuel and petroleum processing. They've used one of the largest supercomputers in the world to make a discovery that could be huge for the fuel industry.

Petrochemical and biofuel refineries use materials called zeolites that act as molecular sieves to sort, filter and trap chemical compounds. These also catalyze chemical reactions necessary to produce and upgrade fuel and chemical feedstock from petroleum-based and renewable resources. Because there are more than 200 known zeolites and hundreds of thousands of zeolite variations, it's crucial to find out which ones work best.

Unfortunately, synthesizing new zeolites is time consuming. That's why the researchers turned to computers in order to solve this issue.

"Using a supercomputer at Argonne National Laboratory, we are able to use our computer simulations to compress decades of research in the lab into a total of about a day's worth of computing," said Ilja Siepmann, one of the researchers, in a news release.

The software utilized Mira, a supercomputer with nearly 800,000 processors, to run in a day the equivalent computations requiring about 10 million hours on a single-processor computer. These computations identified zealots to attack two complex problems. The first problem is the current multi-step ethanol purification process encountered in biofuel production. The second problem was examining the upgrade of petroleum compounds into higher-value lubricant and diesel products.

The findings reveal zeolite frameworks that could be huge in solving both of these problems. By examining it digitally, the scientists can now target zeolites that are more likely to make biofuel processing easier and more efficient.

The findings are published in the journal Nature Communications.

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