Chapter 117. Mechanical Behavior of Polydimethylsiloxanes under Deformation, Quantum-Chemical View

  1. Prof. Norbert Auner5 and
  2. Prof. Johann Weis6
  1. E. Nikitina1,
  2. V. Khavryutchenko2,
  3. E. Sheka3,
  4. H. Barthel4 and
  5. J. Weis4

Published Online: 28 APR 2008

DOI: 10.1002/9783527619917.ch117

Organosilicon Chemistry IV: From Molecules to Materials

Organosilicon Chemistry IV: From Molecules to Materials

How to Cite

Nikitina, E., Khavryutchenko, V., Sheka, E., Barthel, H. and Weis, J. (2000) Mechanical Behavior of Polydimethylsiloxanes under Deformation, Quantum-Chemical View, in Organosilicon Chemistry IV: From Molecules to Materials (eds N. Auner and J. Weis), Wiley-VCH Verlag GmbH, Weinheim, Germany. doi: 10.1002/9783527619917.ch117

Editor Information

  1. 5

    Inst. für Anorganische Chemie, der Universität Frankfurt, Marie-Curie-Strasse 11, D-60439 Frankfurt am Main, Germany, Phone: 0 69/7 98-29180, -29591, Fax: 069/798-29188

  2. 6

    Wacker-Chemie GmbH, Geschäftsbereich S, Werk Burghausen, Johannes-Hess-Strasse 24, D-84489 Burghausen, Germany

Author Information

  1. 1

    Institute of Applied Mechanics, Russian Academy of Sciences Leninsky Prospekt, 31A, Moscow, 117334 Russia Tel.: Int. code + (095)9385518, Fax: Int. code + (095)9380711

  2. 2

    Institute of Surface Chemisty, National Academy of Sciences of Ukraine Kiev, 252028 Ukraine

  3. 3

    Russian People's Friendship University, General Physics Department ul. Ordjonikidze, 3, Moscow, 117302 Russia

  4. 4

    Wacker-Chemie GmbH, Werk Burghausen D-84480 Burghausen, Germany

Publication History

  1. Published Online: 28 APR 2008
  2. Published Print: 17 JAN 2000

ISBN Information

Print ISBN: 9783527298549

Online ISBN: 9783527619917



  • quantum-chemical;
  • modeling;
  • polydimethylsiloxane;
  • mechanical properties;
  • uniaxial tension


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.