Computational modeling and experimental data are driving discovery at CEBC
How do catalysts spark chemical reactions? Discovering the answer to this question is essential for the rational design of new and better catalysts.
To uncover the inner workings of catalytic processes, CEBC’s experimental chemists and engineers team up with computational chemists. This year was especially productive for the collaborators, with six research publications in as many months.
Two of the team’s recent publications probe the rhodium-catalyzed hydroformylation reaction. This valuable tool for adding carbon-carbon bonds is one of the most common processes in industry—leading to more than 10 million tons of bulk products each year.
The problem with hydroformylation is that it tends to yield branched products in addition to the desired linear ones. Researchers have spent decades trying to tease out how the rhodium catalyst behaves during this process and, more importantly, how to compel the catalyst to make only the desired linear product.
Former postdoctoral researcher Manoj Kumar, along with Timothy Jackson, associate professor of chemistry, created several new mathematical models to better understand this reaction. Inputs and experimental data from two distinguished professors of chemical engineering, Bala Subramaniam and RV Chaudhari, bolstered and validated the computer models.
“The modeling work is proving especially useful at elucidating the impact of phosphine ligand properties on experimentally observed regioselectivity trends in hydroformylation processes,” said Subramaniam.
Kumar was also the lead author on four other publications this year, reporting on new models for other reactions of interest to industry, including ozonolysis and the acid-catalyzed breakdown of hydroperoxides, working under the guid-ance of Ward Thompson, professor of chemistry.