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Olefin Metathesis Polymerization: Ring-Opening Metathesis Polymerization (ROMP)01:16

Olefin Metathesis Polymerization: Ring-Opening Metathesis Polymerization (ROMP)

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Ring-opening metathesis polymerization or ROMP involves strained cycloalkenes as starting materials. The mechanism of ROMP proceeds by reacting cycloalkene with Grubbs catalyst to give metallacyclobutane intermediate which undergoes a ring-opening reaction to form new carbene. The new carbene reacts with another molecule of cycloalkene. Repetition of these steps leads to the formation of an unsaturated open-chain polymer product. All these steps are reversible, however, relieving the ring...
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Olefin Metathesis Polymerization: Overview01:13

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...
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Related Experiment Video

Updated: May 10, 2025

Synthesis of Soft Polysiloxane-urea Elastomers for Intraocular Lens Application
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Synthesis of Soft Polysiloxane-urea Elastomers for Intraocular Lens Application

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Understanding Polysiloxane Polymer to Amorphous SiOC Conversion During Pyrolysis Through ReaxFF Simulation.

Kathy Lu1,2, Harrison Chaney2

  • 1Department of Mechanical and Materials Engineering, EEC Building 257, University of Alabama at Birmingham, Birmingham, AL 35294, USA.

Materials (Basel, Switzerland)
|April 24, 2025
PubMed
Summary

This study used Reactive Force Field (ReaxFF) simulations to reveal atomic-level changes during silicon oxycarbide (SiOC) ceramic formation from polysiloxane precursors. Pyrolysis conditions and precursor structures dictate ceramic composition and gas release, offering new insights into polymer-to-ceramic conversion.

Keywords:
ReaxFF simulationatomic evolutioncluster sizecomposition separationmolecular structurepolymer to ceramic conversion

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Ceramic Engineering

Background:

  • Understanding polymer-to-ceramic pyrolysis is crucial for controlling material properties.
  • Atomic evolution and composition changes during pyrolysis are complex and not fully understood.
  • Correlating precursor molecular structures with ceramic characteristics is a significant challenge.

Purpose of the Study:

  • To atomically investigate the evolution of silicon oxycarbide (SiOC) ceramics from polysiloxane precursors.
  • To correlate pyrolysis conditions and precursor molecular structures with ceramic composition and gas release.
  • To elucidate the impact of polymer side groups on ceramic formation.

Main Methods:

  • Utilized a Reactive Force Field (ReaxFF) simulation approach.
  • Simulated SiOC ceramic formation from four distinct polysiloxane precursors.
  • Analyzed atomic evolution, cluster formation, and gas release mechanisms.

Main Results:

  • Demonstrated that pyrolysis time and temperature proportionally affect Si-O and C cluster sizes and separation.
  • Showed that polymer side groups (ethyl, phenyl) significantly influence Si-O and C cluster dynamics.
  • Established novel correlations between polymer molecular structures and the preferential release of gases (CH4, C2H6, C2H4, H2).

Conclusions:

  • Provided the first atomic-level illustration of correlations between polymer precursors and pyrolyzed ceramics.
  • Highlighted the critical role of pyrolysis conditions and precursor design in determining ceramic outcomes.
  • Opened new avenues for tailoring SiOC ceramic properties through precursor engineering and process control.