Linda Broadbelt and her lab at Northwestern University have made significant contributions to the computational tools at The Dow Chemical Company.  Linda’s fundamental studies of chemical engineering principles have had immediate impact on our work.  Linda was the Principle Investigator for the Multiscale Modeling of Engineered Materials project with The Dow Chemical Company from 2011 to 2016.  Together, we built computational models of methacrylic monomer reactivity and polymer architecture to understand how monomer sequence in polymer relates to end-use performance.  Numerous density-functional theory methods were screened for accuracy on the activation energy of methyl methacrylate propagation.  Configurational space of radical approach to monomer was searched, and penultimate effects were included to reach effective accuracy of propagation rates.  A polymer architecture model was built, and algorithms were accelerated to make the method applicable alongside experimental studies.  The model gives results that match dyad and triad statistics for butyl acrylate/methyl methacrylate copolymers.  The models developed during our project are currently being used at Dow to accelerate new product development.<br/>

Acrylate monomer reactivity and polymer architecture models for improved structure/property relationships

255th National Meeting (2018)

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