Molecular Mechanisms of Silicone Network Formation: Bridging Scales from Curing Reactions to Percolation and Entanglement Analyses
Year: 2025
Type: article
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.
Source: Polymers
Authors: Pascal Puhlmann, Dirk Zahn
Institution: Friedrich-Alexander-Universität Erlangen-Nürnberg
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: gold
Estimated APC paid: $3,258
Funder: Deutsche Forschungsgemeinschaft
OpenAlex ID: W4414591672