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Preparation of Highly Porous Coordination Polymer Coatings on Macroporous Polymer Monoliths for Enhanced Enrichment of Phosphopeptides

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

Longsheng Feng^1,2, Sijia Huang³, Tae Wook Heo^1,2

¹Materials Science Division, Lawrence Livermore National Laboratory, Livermore, California 94550, United States.

ACS Applied Materials & Interfaces

|July 15, 2024

Summary

This summary is machine-generated.

Understanding how material structure affects performance is key. For polymeric porous materials, phase channel connectivity is the most important feature influencing effective diffusivity, more so than domain size or shape.

Keywords:

dynamic polymerization kinetics microstructure−property relationship phase separation polymeric porous materials spinodal decomposition

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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.