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Investigation of Polymer Aging Mechanisms Using Molecular Simulations: A Review
Fan Zhang1, Rui Yang1, Diannan Lu1
1Department of Chemical Engineering, Tsinghua University, Beijing 100084, China.
Polymers
|April 28, 2023
Summary
Understanding polymer aging mechanisms is crucial for extending material lifespan. Molecular simulations offer powerful insights into various aging processes, guiding the development of durable polymer-based devices.
Area of Science:
- Materials Science
- Polymer Science
- Computational Chemistry
Background:
- Polymer aging significantly degrades material properties, impacting device longevity and storage.
- Traditional experimental methods face limitations in elucidating intrinsic aging mechanisms.
- Molecular simulations are increasingly vital for understanding polymer aging at a fundamental level.
Purpose of the Study:
- To review recent advancements in molecular simulations for polymer and composite aging.
- To outline the characteristics and applications of simulation methods used in aging studies.
- To detail simulation progress across diverse aging scenarios.
Main Methods:
- Traditional molecular dynamics simulation
- Quantum mechanics (QM)
- Reactive molecular dynamics (ReaxMD) simulation
Main Results:
- Comprehensive review of simulation methodologies for polymer aging.
- Detailed discussion of simulation progress in physical, mechanical, thermal, hydrothermal, thermo-oxidative, electrical, high-energy particle, and radiation aging.
- Summary of the current state of polymer aging simulations and future outlook.
Conclusions:
- Molecular simulations are indispensable tools for investigating polymer aging mechanisms.
- The review provides a foundation for future research in polymer aging simulation.
- Further development in simulation techniques will enhance the prediction and mitigation of polymer degradation.
Keywords:
ReaxFFaging mechanismcomposite materialsinsulation failuremolecular simulationpolymer agingMore Related Videos
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