Lehigh's Rangarajan wins grant for supercomputational discovery of new catalysts for olefin production through quantum chemistry calculations

This is Srinivas Rangarajan, assistant professor, chemical and biomolecular engineering.

The chemical and biomolecular engineering assistant professor earned a research grant from the American Chemical Society Petroleum Research Fund.

Srinivas Rangarajan, assistant professor in the department of chemical and biomolecular engineering at Lehigh University, received a research grant from The American Chemical Society Petroleum Research Fund (ACS PRF) in September 2017.

ACS PRF grants support for fundamental research related to petroleum or fossil fuels at nonprofit institutions. Funds are used as seed money, enabling an investigator to initiate a new research direction. In particular, this award is part of ACS's Doctoral New Investigator (DNI) grant to support new faculty. Rangarajan's innovative research involves the computational discovery of new catalysts for olefin production. 

Olefins, a class of chemicals that includes ethylene, propylene and butadiene, are derived from petroleum. Although not sold directly to consumers, olefin is a multi-billion-dollar industry--with a cumulative global annual output of over 200 million metric tons--and is the basic component of polymers handled by consumers every day: Fibers, bins, bottles, food packaging films, trash liners, insulation, tile flooring, antifreeze, solvents, detergents, tires, carpet backing and rubber hoses.

Olefins are currently produced through an energy-intensive "steam cracking" process of natural gas liquids and lighter components of crude oil. A more energy-efficient alternative is to produce olefins directly from higher alkanes present in shale gas, an abundant form of natural gas found trapped within shale formations.

Through detailed quantum chemistry calculations, Rangarajan aims to understand, at the atomic scale, where and how ethane interacts with a known catalyst (solid transition metal sulfide) to produce a type of olefin known as ethylene.

The study will then use these calculations to formulate a mechanistic model of ethylene synthesis, laying the foundation for computationally discovering better-performing catalysts for olefin production.

Rangarajan joined Lehigh in January 2017 after his postdoctoral studies at University of Wisconsin, Madison. He received his B.Tech. from the Indian Institute of Technology, Madras in 2007, and his Ph.D. from the University of Minnesota in 2013. His industrial experience includes previous employment at Shell Global Solutions in The Netherlands and India.