A molecular dynamics study of crosslinked epoxy networks: construction of atomistic models

Abstract

ABSTRACTIn this paper, molecular dynamics (MD) simulations are used to construct atomistic models of crosslinked epoxy networks. An improved algorithm, which considers both the cutoff distance criterion and the orientation criterion, has been developed to construct the realistic, well-equilibrated crosslinked epoxy networks. Epoxy networks containing diglycidyl ether bisphenol-A (DGEBA) as epoxy resin and tricarballylic acid as crosslinking agent are obtained using this algorithm. The results show that this algorithm can effectively decrease the molecular configurations that have unrealistic newly formed bond angles. Some important properties such as glass transition temperature (Tg), coefficient of thermal expansion (CTE) and Young’s modulus are calculated from the equilibrated structures, which are in good agreement with existing experimental and simulated results.