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

Kathy Lu, Harrison Chaney

Abstract read

In one paragraph

Article in Materials (Basel, Switzerland), 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.

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2citing papers in PubMed

–field-weighted citation impact

1 · What the graph read from it

What it found

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3 · Its place in the literature

Who cites it

2 citing papers in PubMed.

Structural Evolution and Mechanical Modulation of CPolymers · 2026
Article
Insights into electric- and thermal-induced decomposition and gas evolution of silicone rubber through experiments and molecular simulations.RSC advances · 2025
Article

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5 · Who and what money

Authors and funding

2 authors.

Kathy LuDepartment of Mechanical and Materials Engineering, EEC Building 257, University of Alabama at Birmingham, Birmingham, AL 35294, USA.ORCID 0000-0002-2135-6351

Harrison ChaneyDepartment of Materials Science and Engineering, 260 Holden Hall, Virginia Polytechnic Institute and State University, Blacksburg, VA 24061, USA.

Funding

Air Force Office of Scientific Research FA9550-22-1-0081U.S. National Science Foundation CBET-2024546

6 · The paper itself

Abstract

A significant challenge during the polymer-to-ceramic pyrolysis conversion is to understand the polymer-to-ceramic atomic evolution and correlate the composition changes with the precursor molecular structures, pyrolysis conditions, and resulting ceramic characteristics. In this study, a Reactive Force Field (ReaxFF) simulation approach has been used to simulate silicon oxycarbide (SiOC) ceramic formation from four different polysiloxane precursors. For the first time, we show atomically that pyrolysis time and temperature proportionally impact the new Si-O rich and C rich cluster sizes as well as the composition separation of Si-O from C. Polymer side groups have a more complex effect on the Si-O and C cluster separation and growth, with ethyl group leading to the most Si-O cluster separation and phenyl group leading to the most C cluster separation. We also demonstrate never-before correlations of gas release with polymer molecular structures and functional groups. CH

Indexed as

atomic evolutioncluster sizecomposition separationmolecular structurepolymer to ceramic conversionReaxFF simulation

Identifiers

PMID40271590

DOI10.3390/ma18071412

PMCPMC11989382

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LicenceCC BY

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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.