Researcher employs computer modeling to develop 'green' chemistry processes

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Project lead:
Vadim Guliants, Ph.D., Universityof Cincinnati

Research title: Computational modeling to explore the bulk and surface structures of M1 phase mixed metal oxide

Funding sources:
Department of Energy (DE-FG02-04ER15604)

The current abundance and low cost of propane have generated increased interest within the petroleum and petrochemical industries for new, environmentally friendly "green" chemistry processes. A Cincinnati researcher is studying such a process to produce several intermediate products, including acrylonitrile.

Acrylonitrile is a chemical compound derived from propane and used to create industrial materials such as acrylic acid, ethylene and carbon fiber, a very popular component in aerospace, civil engineering, military and motorsports applications.

Vadim Guliants, Ph.D., a professor of chemical engineering at the University of Cincinnati, is using the computational power of the Ohio Supercomputer Center to study the cluster models of a mixed-metal oxide catalyst made of molybdenum, vanadium, tellurium, niobium and oxygen and to understand its ability to efficiently transform propane.

"The current fundamental understanding of these catalysts is rather limited due to the highly complex nature of the catalytic phase involving unit cells with hundreds of atoms," said Guliants. "Experimental results obtained in our laboratory will be used to refine and validate the accuracy of our computational model systems, and these results will be employed in the design of new improved selective catalysts required for practical applications."

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