Simulation of Crosslinked Epoxy Resin

Using J-OCTA’s reaction modeler, Molecular Dynamics simulations were performed for the crosslinking reaction between bisphenol-A epoxy resin and ethylenediamine curing agent. Evaluation of glass transition temperature (Tg) for models with varying crosslink densities showed a trend of Tg increasing with higher crosslink density, demonstrating the usefulness of simulations for material design.

Use Cases Highlights

Evaluation of the relationship between crosslinked structure and properties of thermosetting epoxy resin
Modeling of complex three-dimensional structures
Evaluation of properties of thermosetting resins

Evaluation of the relationship between crosslinked structure and properties of thermosetting epoxy resin

Construction of molecular models of bisphenol-A epoxy resin and ethylenediamine curing agent using J-OCTA is shown. The epoxy is on the left and the curing agent on the right, in the preparation stage for the reaction modeler.

Modeling of molecules using J-OCTA (left: EP, right: ethylenediamine)

Modeling of complex three-dimensional structures

The crosslinking reaction simulation of epoxy resin using J-OCTA’s reaction modeler is shown. Structural changes with reaction progress can be visually confirmed.

Simulation of crosslinking reaction

Evaluation of properties of thermosetting resins

The temperature dependence of specific volume under a crosslink density condition of 29% is shown. Tg is evaluated from the inflection point of the temperature–specific volume curve.