A Multi-scale Approach for Modelling the Cure of Thermoset Polymers within ICME

Abstract

To predict the effect of the cure cycle on the thermo-mechanical properties of thermoset polymers, a two-scale method is implemented within the Integrated Computational Material Engineering (ICME) approach. Molecular Dynamics (MD) is employed to predict the resin volume shrinkage as a function of the degree of cure at the corresponding curing hold temperature using the Interface Forcefield (IFF). The predicted resin shrinkage values show good agreement with the literature, showing that MD, using IFF, can be reliably used for this purpose. Once computed, the shrinkage values can be used to predict the effects of shrinkage on bulk-level composite residual stresses induced by curing.