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The soft plastic water bottle next to your monitor, the hard-plastic dash in your car, and the range of other plastics surrounding you are a combination of unique materials mixed to achieve properties such as strength, flexibility, opacity and stability. However, chemical companies are looking for ways to improve process efficiency.

New research from a BYU chemistry team could help — and simultaneously open doors to tackle other “grand challenges in catalysis chemistry,” said chemistry professor Daniel Ess, whose findings were recently published in top-ranked journal ACS Catalysis.

Chemical companies are currently racing to develop new catalysts that efficiently produce key commodity chemicals used in the manufacture of plastics. But catalyst development can take several years.

“What may have taken several months to synthesize, test and verify can now be examined in a matter of days to weeks,” said Steven Bischof, Ph.D., a research chemist with Chevron Phillips Chemical Company. “It really helps to focus the science on the critical path forward without being tangled up in the weeds.”

Because plastic is a growing market, Chevron Phillips Chemical collaborated with Ess and two of his graduate students to develop new catalysts to improve the production process of plastic precursors called alpha olefins. “Dan and his group have a unique set of skills and access to technological capabilities not available elsewhere,” Bischof said.

As part of their research, Ess and his graduate students developed a computer model to identify new catalysts. The approach was unique, because using computer simulations to design precise molecular catalysts is still novel in chemistry, Ess explained.  

And when Chevron Phillips Chemical chemists experimentally tested the new catalyst structures, the team found that they worked — with remarkable accuracy.

“In one of the first clearly demonstrated examples, computational chemistry has been able to improve catalyst refinement and prioritization in the laboratory space,” Bischof said.

BYU Ph.D. student and study co-author Doo-Hyun Kwon said that the clear, practical purpose and outcome of this project, as opposed to purely theoretical work, made it particularly exciting to be a part of. “It was amazing that our work specifically contributed to designing new catalysts for Chevron Phillips Chemical,” he said.

The next step for Chevron Phillips Chemical will be further designing the catalyst system to be commercially viable. But the bigger implications of the project, Ess said, lie in recognizing the value of computer simulations to design precise molecular catalysts.

“Our work, combined with several other groups in the field, is beginning to show that computer simulations hold significant promise for directing the design of new catalysts,” he said. “Very difficult chemical transformation problems could use simulations and computations to help.”