Puhlmann P, Zahn D (2025)
Publication Type: Journal article
Publication year: 2025
Book Volume: 17
Article Number: 2619
Journal Issue: 19
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.
APA:
Puhlmann, P., & Zahn, D. (2025). Molecular Mechanisms of Silicone Network Formation: Bridging Scales from Curing Reactions to Percolation and Entanglement Analyses. Polymers, 17(19). https://doi.org/10.3390/polym17192619
MLA:
Puhlmann, Pascal, and Dirk Zahn. "Molecular Mechanisms of Silicone Network Formation: Bridging Scales from Curing Reactions to Percolation and Entanglement Analyses." Polymers 17.19 (2025).
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