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SCIGRESS - Case Studies - Synthesis Design

Sealed Air Corporation

Calculations done using CAChe

To save the time and expense of pilot scale testing, Sealed Air Corp. turned to the CAChe WorkSystem to find ways to improve the yield and lower energy costs for their polyurethane synthesis process. Nelson Malwitz was able to model the effects of changing substituents, solvent, temperature, and catalyst on the kinetics and thermodynamics of the urethane polymerization reaction and, explore alternative reaction pathways. In addition to finding improved reaction conditions in a fraction of the time and expense of the experimental pilotscale approach, they discovered new insights about the way the catalyst works that might facilitate the design of a better catalyst in the future.

Four-membered ring transition state with trimethylamine catalyst, and reaction path plot.

Correlation Analysis of Rate Constants for Dechlorination by Zero-Valent Iron, Environmental Science and Technology, 1998, 32, 3026-3033; M.Scherer, B.Balko, D.Gallagher, P.Tratnyek