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Olefin Metathesis Polymerization: Overview

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Recently, the development of olefin metathesis polymerization advanced the field of polymer synthesis. Simply put, the reorganization of substituents on their double bonds between two olefins in the presence of a catalyst is known as the olefin metathesis reaction. The use of metathesis reaction for polymer synthesis is called olefin metathesis polymerization.
Ruthenium-based Grubbs catalyst is the most commonly used catalyst for olefin metathesis polymerization. Grubbs catalyst consists of a...

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Insights into the Rupture Surface Formation in Self-Healing Polydimethylsiloxane with Ni(II) Complexes by Molecular

Gennady I Makarov¹, Ekaterina V Bartashevich¹

¹South Ural State University, Chelyabinsk 454080, Russia.

The Journal of Physical Chemistry. A

|December 18, 2025

Summary

This study analyzes material rupture using molecular dynamics, revealing that higher Ni(II) content enhances self-healing polymer resistance. Increased Ni(II) reduces water concentration at rupture sites, crucial for understanding metal-complex polymer self-healing.

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Area of Science:

Materials Science
Polymer Chemistry
Computational Chemistry

Background:

Self-healing material evaluation requires analyzing structural features at phase interfaces formed during mechanical failure.
Understanding material rupture mechanisms is key to predicting and enhancing self-healing capabilities.

Purpose of the Study:

To investigate the structural organization of surfaces formed during mechanical rupture of Ni(II)pyridinedicarboxamide and polydimethylsiloxane copolymer (Ni-PDC-APDMS).
To correlate material composition, specifically Ni(II) content, with rupture resistance and water molecule behavior at fracture surfaces.
To establish a basis for studying self-healing processes in metal-complex polymers.

Main Methods:

Molecular dynamics (MD) simulations were employed to construct structural models of the Ni-PDC-APDMS copolymer.
A novel protocol simulating gradual rupture under stretching strains was developed.
Analysis of substance density changes along the stretching direction identified rupture surfaces.

Main Results:

Increased Ni(II) content in Ni-PDC-APDMS directly correlates with enhanced rupture resistance.
Lower Ni(II) concentrations lead to a higher concentration of water molecules at the newly formed rupture walls.
The structural and compositional factors of rupture surfaces were identified as critical.

Conclusions:

The study demonstrates a clear relationship between Ni(II) content and the mechanical robustness of the Ni-PDC-APDMS copolymer.
Water molecule distribution at rupture sites is influenced by Ni(II) concentration, impacting self-healing potential.
Investigating rupture surface characteristics provides valuable insights into the self-healing mechanisms of metal-complex polymers.