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- W4232806881 abstract "A response of a silicone polymer fragment to external stresses is considered in terms of a mechanochemical reaction. The quantum-chemical realization of the approach is based on a coordinate-of-reaction concept for which purpose a mechanochemical internal coordinate (MIC) specifying a deformational mode is introduced. The related force of response is calculated as the total-energy gradient along the MIC, while the atomic configuration is optimised over all other coordinates under the MIC constant-pitch elongation. The approach is applied to a set of linear silicone oligomers Sin with n = 4, 5, and 10, subjected to uniaxial tension followed by the rupture of the molecule and a post-fracture relaxation. Peculiarities of the mechanical behavior of the oligomer are analyzed as well as the oligomer strength and the related Young's moduli. A cooperative radical-driven mechanism of silicone polymer fracture is suggested." @default.
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- W4232806881 date "2005-07-26" @default.
- W4232806881 modified "2023-10-03" @default.
- W4232806881 title "Mechanical Behavior of Polydimethylsiloxanes under Deformation, Quantum‐Chemical View" @default.
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- W4232806881 doi "https://doi.org/10.1002/9783527620777.ch117c" @default.
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