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Fracture of Epoxy Networks Using Atomistic Simulations
Iakovos Delasoudas1, Spyros V Kallivokas2, Vassilis Kostopoulos1
1Mechanical Engineering & Aeronautics Department, University of Patras, Rio Campus, Patras 26500, Greece.
The Journal of Physical Chemistry. B
|July 11, 2024
Summary
We developed a faster simulation method to predict epoxy fracture properties. This scale-bridging approach accurately forecasts fracture energy and stress intensity factors, outperforming reactive force fields.
Area of Science:
- Materials Science
- Computational Materials Science
- Polymer Chemistry
Background:
- Predicting fracture in polymers like epoxy is computationally intensive.
- Classical force fields struggle with covalent bond breaking, while reactive force fields are slow.
Purpose of the Study:
- To develop a computationally efficient scale-bridging method for predicting epoxy fracture properties.
- To accurately forecast macroscopic fracture energy (G_C) and stress intensity factor (K_I).
Main Methods:
- A scale-bridging approach combining classical force fields with LAMMPS REACTER.
- Utilizing an experimental distance criterion for bond breaking.
- Applying a continuum fracture mechanics model for fibrils.
Main Results:
- Accurate prediction of epoxy fracture energy (G_C) and stress intensity factor (K_I).
- Demonstrated robust correlation with existing literature and experimental data.
- Achieved significant computational speedup compared to reactive force fields.
Conclusions:
- The proposed scale-bridging method offers a computationally advantageous alternative for simulating epoxy fracture.
- This approach enables faster and reliable prediction of critical fracture parameters.
