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Understanding fracture behavior of epoxy-based polymer using molecular dynamics simulation.

Chenpu Liu1, Wenyu Ning1, Lik-Ho Tam2

  • 1School of Civil Engineering and Architecture, Wuhan University of Technology, Wuhan, 430070, China.

Journal of Molecular Graphics & Modelling
|September 29, 2020
PubMed
Summary

Molecular dynamics simulations reveal that molecular chain coiling is crucial for the strength of SU-8 photoresist (bisphenol-A epoxy resin). This study enhances understanding of polymer fracture mechanics in microelectronics.

Keywords:
Cross-linkingMechanical propertiesMolecular dynamicsSU-8 photoresist

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Area of Science:

  • Materials Science
  • Polymer Chemistry
  • Computational Modeling

Background:

  • Epoxy resins, particularly SU-8 photoresist (bisphenol-A epoxy resin), are vital for microelectronic coatings due to their network structure and mechanical properties.
  • Understanding the atomistic details of cross-linking and fracture is essential for optimizing material performance.

Purpose of the Study:

  • To perform molecular dynamics simulations of the SU-8 photoresist cross-linking process.
  • To visualize and analyze the fracture behavior of cross-linked SU-8 networks at the atomic level.
  • To investigate the relationship between molecular chain conformation and material strength.

Main Methods:

  • Construction of epoxy molecular models with varying cross-linking degrees (20%, 40%, 60%, 80%).
  • Utilizing detailed molecular dynamics simulation scripts.
  • In situ visualization of atomistic details during large-strain tensile deformations.

Main Results:

  • Simulated models showed good agreement with experimental data for density, glass transition temperature, and mechanical properties of SU-8.
  • Uncoiling phenomena in highly cross-linked models (60% and 80%) correlated with stress drops and energy dissipation.
  • Molecular chain coiling was identified as a critical factor for the strength of epoxy molecules.

Conclusions:

  • The study provides detailed molecular insights into the fracture mechanisms of SU-8 photoresist.
  • Findings contribute to a better understanding of polymer strength at the molecular level.
  • This work serves as a valuable reference for atomistic modeling of cross-linked polymers.