Molecular Simulations\nof Thermomechanical Properties\nof Epoxy-Amine Resins

Abstract

All-atom molecular dynamics (MD) simulations were performed\nwith\nthe CHARMM force field to characterize various epoxy resins, such\nas aliphatic and bisphenol-based resins. A multistep cross-linking\nalgorithm was established, and key properties such as density, glass\ntemperature, and elastic modulus were calculated. A quantitative comparison\nwas made and was proven to be in good agreement with experimental\ndata, with average absolute deviations between experiments and molecular\nsimulation comprised between 2% and 12%. Additional findings on structure–property\nrelationships were highlighted such as the effect of the cross-linking\nrate and oligomerization of the resin.