Molecular simulation of thermoset curing: application to 3D printing materials

Two methods have been developed for the simulation of arbitrary polymerisation processes and the construction of large-scale 3D polymer networks. The first builds on the idea of cutoff distance-based reaction handling in a Molecular Dynamics environment, while the second utilises a scheme that pulls together monomers that are to react, significantly lowering the required computation time, but still ensuring the correct physical evolution of the polymer network. The protocols were used to model a compound bismaleimide material used in 3D printing, and its thermomechanical properties were compared with experimental results.

Automated summary

Two methods have been developed for simulating polymerization processes and constructing polymer networks, one based on cutoff distance reaction handling and the other on monomer interaction. These methods were successfully used to model a compound bismaleimide material and compare its thermomechanical properties with experimental results.