Cohesive energy density and solubility parameter evolution during the curing of thermoset

Abstract

This paper develops an approach for predicting cohesive energy density and solubility parameter of thermoset polymers directly based on atomistic simulations. The cohesive energy density and solubility parameter are obtained from the intermolecular nonbond energy, after excluding the intramolecular nonbond energy from the total nonbond energy by computationally characterizing the detailed network structure of a thermoset polymer. The effects of conversion degree and temperature on the cohesive energy density and solubility parameter are systematically investigated. It is concluded that a thermoset polymer with a higher conversion degree has a lower cohesive energy density and solubility parameter. The cohesive energy density shows a linearly decreasing relationship with the crossslink density. These properties also decrease with increasing temperature and thermoset polymers with lower conversion degrees show a more significant temperature effect.