Mechanical Behavior of Polydimethylsiloxanes under Deformation, Quantum-Chemical View

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. © 2008 VCH Verlagsgesellschaft mbH. All rights reserved..

Authors
Nikitina E. 1 , Khavryutchenko V.2 , Sheka E. 3 , Barthel H.4, 5 , Weis J.4, 5, 6
Publisher
Wiley
Language
English
Pages
739-744
Status
Published
Year
2008
Organizations
  • 1 Institute of Applied Mechanics, Russian Academy of Sciences, Leninsky Prospekt, 31A, Moscow, 117334, Russian Federation
  • 2 Institute of Surface Chemisty, National Academy of Sciences of Ukraine, Kiev, 252028, Ukraine
  • 3 Russian People's Friendship University, General Physics Department, ul. Ordjonikidze, 3, Moscow, 117302, Russian Federation
  • 4 Wacker-Chemie GmbH, Werk Burghausen, Burghausen, D-84480, Germany
  • 5 Wacker-Chemie GmbH, Geschäftsbereich S, Werk Burghausen, Johannes-Heß-Str. 24, Burghausen, D-84489, Germany
  • 6 Consortium of Electrochemical Industry GmbH, Zielstattstraße 20, Munich, 81379, Germany
Keywords
Mechanical Properties; Modeling; Polydimethylsiloxane; Quantum-Chemical; Uniaxial Tension
Date of creation
19.10.2018
Date of change
19.10.2018
Short link
https://repository.rudn.ru/en/records/article/record/3095/