Multiscale Modelling of the Cure Process in Thermoset Polymers Using ICME

Abstract

An Integrated Computational Material Engineering (ICME) approach is employed to predict the thermo-mechanical properties of thermoset polymers at different stages of cure. The framework integrates Molecular Dynamics (MD) at nanoscale and Finite Element Methods (FEM) at microscale. MDis used to predict the volume shrinkage and mechanical properties of an epoxy resin as a function of the crosslink density at room temperature using the Interface Forcefield (IFF). The predicted resin properties show good agreement with the literature values, showing that IFF can be reliably used for this purpose. Once characterized, the predicted properties can be used to further predict the effects of cure shrinkage on bulk-level composite residual stresses.