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Updated: Oct 18, 2025
09:06
Evaluation of the Curing of Adhesive Systems by Rheological and Thermal Testing
Published on: July 3, 2020
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Characterization of Cure Behavior in Epoxy Using Molecular Dynamics Simulation Compared with Dielectric Analysis and
Shuang Yan1, Wolfgang Verestek1, Harald Zeizinger1
1Institute for Materials Testing, Materials Science and Strength of Materials, University of Stuttgart, Pfaffenwaldring 32, 70569 Stuttgart, Germany.
Polymers
|September 28, 2021
Summary
Molecular dynamics simulations reveal epoxy resin curing kinetics. The study accurately predicts crosslink density and reaction rates, aligning well with experimental dielectric analysis and differential scanning calorimetry.
Area of Science:
- Materials Science
- Polymer Chemistry
- Computational Chemistry
Background:
- Thermosetting material properties are dictated by curing behavior, crucial for predicting processing-induced changes.
- Empirical equations, often derived from experimental methods, typically describe curing reaction kinetics.
- Understanding epoxy resin curing is vital for epoxy molding compounds.
Purpose of the Study:
- To compute the curing process of epoxy resin under thermal influence using molecular dynamics.
- To investigate accelerated reaction kinetics influenced by reaction cutoff distance.
- To compare simulation-derived kinetics with experimental results.
Main Methods:
- Molecular dynamics simulations were employed to model the epoxy resin curing process.
- The influence of thermal factors and reaction cutoff distance on kinetics was analyzed.
- Numerical results were compared against experimental data from dielectric analysis and differential scanning calorimetry.
Main Results:
- Simulated crosslink density increased with cutoff distance, plateauing around 90% at investigated temperatures.
- Reaction kinetics were derived from numerical simulation data.
- A good agreement was observed between simulated and experimentally determined reaction kinetics.
Conclusions:
- Molecular dynamics simulations provide a reliable method for studying thermosetting material curing.
- The study validates the use of molecular dynamics for predicting epoxy resin crosslink density and reaction kinetics.
- Simulations offer a complementary approach to experimental methods for understanding curing behavior.
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