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Modeling Thermoset Polymers at the Atomic Scale: Prediction of Curing

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Modeling Thermoset Polymers at the Atomic Scale: Prediction of Curing, Glass Transition Temperatures and Mechanical Properties


Thermoset polymers have gained interest in recent years due to their low cost, ease of processing and unique physical properties. Molecular simulation represents an avenue to explore the chemical structure-function relationship of these polymers by leveraging advances in the speed and accuracy of molecular dynamics (MD) simulations, due to high performance computing (CPU/GPU), efficient algorithms and modern force fields. We have developed a cross linking algorithm that allows for any chemistry to be defined to break two bonds and form new ones. This feature greatly increases the applicability in forming polymers with different crosslinking chemistries. System properties can be monitored during a cross linking simulation within a single interface, allowing the user to estimate properties like theoretical gel points and reactive group concentrations as curing occurs. After curing, glass transition temperatures (Tg) can be predicted using long MD cooling simulations in excess of 1 microsecond made possible with the GPU-enabled Desmond MD engine. Mechanical response properties can also be predicted. In this work, several different types of crosslinking chemistries will be explored, including epoxies, benzoxazines and polyurethanes


Authors: Jeffrey M Sandersa, Thomas JL Mustardb, David J Giesena, Jacob Gavartinc, H. Shaun Kwakd, Thomas F Hughesa, Stephen Christensenb and Mathew D Halls


Conference: CAMX 2016 – Anaheim


SKU/Code: TP16-0158


Pages: 10

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