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Meeting

2026 TMS Annual Meeting & Exhibition

Symposium

AI/ML/Data Informatics for Materials Discovery: Bridging Experiment, Theory, and Modeling

Presentation Title

Molecular Dynamics Study of Temperature-Dependent Creep and Stress Relaxation in DGEBA-AFD Vitrimers

Author(s)

Praneel Singla, Sara Adibi

On-Site Speaker (Planned)

Praneel Singla

Abstract Scope

Vitrimers are dynamic polymer networks capable of reversible bond exchange reactions (BERs), enabling stress relaxation, reprocessing, and self-healing. In this work, we employ classical molecular dynamics (MD) simulations in LAMMPS to investigate the temperature-dependent mechanical behavior of a DGEBA-AFD epoxy vitrimer. An atomistic model is constructed, and simulations are then performed under controlled uniaxial loading and thermal conditions to evaluate creep response, bond exchange activity, and network rearrangement. Stress-time profiles, BER statistics, and molecular topology evolution are analyzed to quantify the relationship between temperature and mechanical recovery. Self-healing is examined by introducing controlled defects and monitoring bond reformation and mechanical restoration. Results reveal a temperature-driven trade-off between bond mobility and network integrity while analyzing for durability and adaptive performance. This study demonstrates how atomistic simulations can uncover the molecular mechanisms governing vitrimer deformation and recovery, supporting the design of recyclable thermosets for high-performance structural and functional applications.

Proceedings Inclusion?

Planned:

Keywords

Polymers, Biomaterials, Modeling and Simulation

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