Multiscale Simulation of Semi-Crystalline Polymers to Predict Mechanical Properties

Area of Science:

• Materials Science
• Polymer Science
• Computational Mechanics

Background:

• Semi-crystalline polymers exhibit complex microstructures influencing their mechanical properties.
• Predicting macroscopic behavior requires understanding nanoscale phenomena like lamellar and spherulite formation.
• Existing models may lack the multiscale integration needed for accurate mechanical property prediction.

Purpose of the Study:

• To develop and present a multiscale simulation method for determining the mechanical properties of semi-crystalline polymers.
• To link polymer crystallization models with mechanical simulations across different length scales.
• To enable prediction of mechanical behavior in macroscopic polymer components.

Main Methods:

• A four-phase crystallization model based on Strobl's work was employed.
• Nanoscale simulations using a cellular automaton modeled lamellar and spherulite formation.
• Finite element (FE) simulations determined nanoscale mechanical behavior, with homogenization used for larger scales.
• Microscale simulations coupled crystallization and mechanical properties for macroscopic predictions.

Main Results:

• The multiscale method successfully modeled the formation of polymer microstructures.
• Nanoscale mechanical properties were determined and linked to the degree of crystallization via homogenization.
• The simulation approach enabled the prediction of macroscopic component mechanical behavior.

Conclusions:

• The presented multiscale simulation method provides a robust framework for predicting semi-crystalline polymer mechanical properties.
• This approach bridges the gap between polymer crystallization physics and macroscopic mechanical performance.
• The method offers a valuable tool for material design and engineering of semi-crystalline polymers.