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

ABSTRACT

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.

KEYWORDS:

• 3D printing
• molecular dynamics simulation
• polymerisation
• COMPASS III
• thermoset curing

Acknowledgments

This work was supported by the Engineering and Physical Sciences Research Council (EPSRC) through an Industrial Cooperative Awards in Science & Technology (iCASE) studentship in conjunction with Dassault Systèmes BIOVIA.

Disclosure statement

No potential conflict of interest was reported by the author(s).

Additional information

Funding

This work was supported by the Engineering and Physical Sciences Research Council (EPSRC) through an Industrial Cooperative Awards in Science & Technology (iCASE) studentship in conjunction with Dassault Systèmes BIOVIA.