Thermoset resin curing simulation using quantum-chemical reaction path calculation and dissipative particle dynamics

Area of Science:

• Materials Science
• Computational Chemistry
• Polymer Science

Background:

• Thermoset resins are crucial matrices in carbon-fiber-reinforced plastics.
• Traditional curing simulations using all-atom molecular dynamics (AA-MD) are computationally intensive.
• Efficient simulation methods are needed for optimizing material properties.

Purpose of the Study:

• To develop a computationally efficient simulation technique for thermoset resin curing.
• To accurately model the exothermic reaction process during resin curing.
• To enable precise evaluation of thermomechanical properties of cured resins.

Main Methods:

• Utilized dissipative particle dynamics (DPD) simulations for larger system and longer timescale modeling.
• Incorporated quantum-chemical calculations to determine reactivity based on reaction types.
• Developed a reverse mapping technique to reconstruct all-atom molecular dynamics (AA-MD) systems from DPD simulations.

Main Results:

• DPD curing simulations accurately represented the exothermic reaction process.
• Achieved significant reductions in run-time (1/480) and computational resources (1/10) compared to AA-MD.
• Reconstructed AA-MD systems showed good agreement with AA-MD and experimental data for X-ray diffraction and thermomechanical properties.

Conclusions:

• The proposed DPD simulation technique offers a highly efficient method for modeling thermoset resin curing.
• Enables accurate prediction of structural and thermomechanical properties at a drastically reduced computational cost.
• Facilitates high-throughput screening and large-scale system calculations for novel material development.