Multiscale Modeling of Polymers: Leveraging Reaction Kinetics for Structure Morphology and Property Prediction

Quantum mechanics (QM) simulation has become a reliable tool for the prediction of structures, chemical mechanisms, and reaction energetics for fundamental reaction steps. Employing automated QM tools, we can identify key reaction steps and their kinetics involved in polymer synthesis and matrix-crosslinking. The information obtained from QM, is often overlooked, but is critical in building realistic polymer systems and condensed phase morphologies. There are numerous amine and epoxy monomers in use today for composites, adhesives and coatings. In this study we have screened the key reaction barriers of amine/epoxy/accelerant combinations yielding 252 reactive barriers. Utilizing a subset of these with crosslinking tools that are chemically agnostic; we can generate physically meaningful morphologies and efficiently study the properties of crosslinked polymer systems. In this presentation, we will review the large scale simulation of reactive barriers and discuss the key trends observed. In addition, the connection to physical properties will be reviewed. This presentation will highlight builders, QM and MD simulation workflows, and prediction of properties and data analysis, that provide insight into existing epoxy/amine materials as well provide avenues for developing new chemistries with desired processing performance properties.