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A powerful combo

Friday, January 2, 2015

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.

CEBC Calendar

March 4, Thursday - Industry Colloquium 
9:00 a.m., via Zoom
Allyn Kaufmann, US Whitespace & Innovation Lead
"Serial Innovation in Consumer Heathcare - Intersection of Chemistry and the Consumer"

March 10, Wednesday - Mandatory Safety Meeting 
9:00 a.m., via Zoom
Mandatory for all CEBC researchers working at 1501 Wakarusa

March 25, Thursday - Industry Colloquium 
9:00 a.m., via Zoom
Nikola Juhasz, Global Technical Director, Sustainability
Sun Chemical Corporation, Carlstadt, NJ
"Sustainability of Packaging Industry"

April 1, Thursday - Industry Colloquium 
9:00 a.m., via Zoom
Sagar Sarsani, Project Leader
Sabic, Sugarland, TX
"Chemical Industry R&D Career Pathways"

April 12 & 13, Monday & Tuesday - Spring Advisory Boards Meeting
& Project Evaluations

1:00-3:00 p.m. each day, via Zoom
Click here to register

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