A Versatile Computational Procedure for Chain-Growth Polymerization Using Molecular Dynamics Simulations

Vinyl ester resins are generated via chain-growth polymerization and are widely used for structural composites. The lack of atomic-scale structural models for these industrially important materials makes the link between their structure and performance challenging to fully elucidate. Despite experimental advances, key questions regarding the structure/property relationship of these resins await atomic-scale explanations. As first steps to address this, we introduce a generalized computational procedure for modeling chain-growth polymerization to generate the structure of these resins and test their thermomechanical properties. Our approach uses an in situ dynamic bond-formation procedure and is informed by known reaction kinetics data. The process is applied to the vinyl ester/styrene resin system, producing structures and properties that are consistent with experimental data. We also introduce comprehensive structural analyses to enhance our interpretation of the predicted properties. Our procedure is broadly applicable to the design and testing of any polymer-based material based on a chain-growth mechanism.