Integrated Framework to Model Microstructure Evolution and Decipher the Microstructure-Property Relationship in...

Area of Science:

• Materials Science
• Computational Modeling
• Polymer Science

Background:

• Establishing the link between microstructure and material properties is essential for designing advanced materials.
• Quantifying microstructural features and assessing properties accurately presents significant challenges.

Purpose of the Study:

• To develop an integrated modeling framework for analyzing microstructure-property relationships in polymeric porous materials.
• To identify key microstructural descriptors governing effective diffusivity.

Main Methods:

• Utilized a physics-based phase-field model to generate microstructures.
• Employed Fourier-based perturbation methods for efficient property evaluation (effective diffusivity).
• Integrated machine learning algorithms to analyze complex structure-property correlations.

Main Results:

• Phase channel connectivity was identified as the dominant microstructural descriptor for effective diffusivity.
• Domain shape (curvature distribution) showed secondary importance, while domain size had minimal impact.
• The framework successfully linked microstructural features to material properties.

Conclusions:

• The developed framework provides a robust method for assessing microstructure-property relationships in porous polymers.
• This approach facilitates the rational design of advanced polymeric materials for various applications.
• Connectivity of phase channels is a critical factor for optimizing transport properties.