ArticlePolymers2025
Molecular Mechanisms of Silicone Network Formation: Bridging Scales from Curing Reactions to Percolation and Entanglement Analyses.
Article in Polymers, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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1 citing paper in PubMed.
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2 authors.
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Abstract
The curing of silicone networks from dimethylsilanediol and methylsilanetriol chainbuilder-crosslinker precursor mixtures is investigated from combined quantum/molecular mechanics simulations. Upon screening different crosslinker content from 5 to 15%, we provide a series of atomic-resolution bulk models all featuring 98-99% curing degree, albeit at rather different arrangement of the chains and nodes, respectively. To elucidate the nm scale alignment of the polymer networks, we bridge scales from atomic simulation cells to graph theory and demonstrate the analyses of 3-dimensional percolation of -O-Si-O- bonds, polydimethylsiloxane branching characteristics and the interpenetration of loops. Our findings are discussed in the context of the available experimental data to relate heat of formation, curing degree and elastic properties to the molecular scale structural details-thus promoting the in-depth understanding of silicone resins.
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Registered trials
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