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Sealed Air Corporation
Sealed Air Corporation saves the time and expense of pilot scale testing by using CAChe software
Four-membered ring transition state with trimethylamine catalyst, and reaction path plot.
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.
Malwitz, N., Reaction Kinetic Modeling from PM3 Transition State Calculations, J. Phys. Chem., Vol 99, No. 15, 1995 p. 5291
