Description
AI-Accelerated Reactive Molecular Dynamics Simulation for Optimizing Epoxy Crosslinking in Fibre Reinforced PolymersFiber reinforced polymers are advancing civil engineering with lightweight, corrosion-resistant solutions for bridge retrofitting, seismic reinforcement, and sustainable construction. In fibre reinforced polymers, the crosslinking reaction of the resin matrix dictates the material's mechanical properties, durability, and thermal stability. Reactive molecular dynamics simulations serve as a powerful tool for investigating the microscopic mechanisms of epoxy resin crosslinking. However, these simulations are highly computationally intensive, particularly for complex crosslinking systems, often resulting in multi-month runtimes and substantial computational resource consumption.
We developed an AI-accelerated hybrid molecular dynamics framework that integrates reactive and consistent-valence forcefields, significantly reducing computational costs and accelerating simulation speed. A Python-based integration synchronizes AI-driven charge predictions, reactive forcefield-based crosslinking reaction steps, and consistent-valence forcefield molecular dynamics equilibrium phases into an automated workflow. This approach drastically reduces computational costs by minimizing reactive forcefield usage while preserving mechanistic insights into bond formation and network evolution. Our case study demonstrates that the developed framework achieves orders-of-magnitude speedup in modelling epoxy crosslinking processes. Specifically, we simulate an epoxy resin crosslinking system using molecular dynamics simulations. The model includes epoxy monomers (DGEBA) and curing agents (DETA), with the crosslinking reaction following an amine-epoxide reaction mechanism. This advanced computational methodology provides an efficient approach for optimizing the interfacial properties of fibre-reinforced polymers.
| Period | 10 Dec 2025 |
|---|---|
| Event type | Conference |
| Location | Brisbane, Australia, QueenslandShow on map |
| Degree of Recognition | International |