Atomistic molecular modelling of crosslinked epoxy resin

In the present study, a new method was developed to construct atomistic molecular models of crosslinked polymers based on commercially important epoxy resin. This method employed molecular dynamics/molecular mechanics schemes and assumed close proximity. The generic Dreiding2.21 force-field and advanced compass force-field were used for the construction of models and prediction of properties, respectively. A polymer network with conversion up to 93.7% was successfully generated by this method. Density and elastic constants of the system were calculated from the equilibrated structure for the validation of the generated models. The simulated results compared reasonably with experimental data available. The developed method would hold great promise in further molecular simulations for structure and properties of epoxy resin or other cured systems.