Molecular dynamics study on the physical influence of water molecules on epoxy-amine curing

Abstract

The physical influence of water molecules on epoxy-amine crosslinking reaction has been studied using reactive molecular dynamics simulations. An accelerated method called Bondboost Method was used with a ReaxFF force field to capture the entire reaction process of a complex epoxy-amine system at reasonable time scale. Results revealed that the network formation was accelerated due to water presence. Mean square displacement of molecules showed that water molecules increase polymer chain mobility and help amine groups to reach unreacted epoxy sites. This study brings new insights to physical phenomenon implied in the curing mechanism of epoxy-amine systems.