General-Purpose Coarse-Grained Toughened Thermoset Model for 44DDS/DGEBA/PES.

Area of Science:

• Polymer Science and Engineering
• Materials Science
• Computational Chemistry

Background:

• Crosslinking polymers are crucial for aerospace applications due to their unique material properties.
• Predicting the morphology and properties of these polymers during crosslinking is complex.
• Existing simulation models may lack the fidelity to capture intricate reaction dynamics and resulting structures.

Purpose of the Study:

• To develop and validate a new coarse-grained molecular simulation model for reacting epoxy thermosets.
• To predict the morphology and material properties of crosslinking polymers relevant to aerospace.
• To investigate the cure-path dependence of thermoset morphologies using molecular simulations.

Main Methods:

• Extension of the open-source dybond plugin for HOOMD-Blue to create a coarse-grained model.
• Parameterization of the model using atomistic solubility data for the 44DDS/DGEBA/PES system.
• Calibration of reaction dynamics against experimental data and validation of predictions against measured properties (Tg, gel-point, morphology).

Main Results:

• Successful implementation and validation of a coarse-grained model for reacting epoxy thermosets.
• Accurate prediction of glass transition temperatures, gel-points, and morphology development.
• Demonstration of cure-path dependence influencing toughened thermoset morphologies in molecular simulations.

Conclusions:

• The developed coarse-grained model provides a powerful tool for predicting thermoset polymer behavior in aerospace.
• Molecular simulations can now effectively capture the cure-path dependence of polymer morphology.
• This work advances the understanding and design of high-performance thermosetting polymers for demanding applications.