Deformation of poly(dimethylsiloxane) oligomers under uniaxial tension: Quantum chemical view

The 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 the purpose of introducing a mechanochemical internal coordinate (MIC) that specifies a deformational mode. The related force of response is calculated as the energy gradient along the MIC, while the atomic configuration is optimized over all of the 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 molecule breaking and a postfracture relaxation. Three stages of deformation, differing by structural transformation, have been detected. The observed peculiarities of the oligomer mechanical behavior are well attributed to the characteristic modes of vibrational spectra. The oligomer strength and the related Young's moduli are obtained. A cooperative radical-driven mechanism of silicone polymer fracture is suggested. © 1999 American Chemical Society.

Авторы
Nikitina E.A. 1 , Khavryutchenko V.D.2 , Sheka E.F. 3 , Barthel H.4 , Weis J.4
Редакторы
-
Издательство
American Chemical Society
Номер выпуска
51
Язык
Английский
Страницы
11355-11365
Статус
Опубликовано
Подразделение
-
Номер
-
Том
103
Год
1999
Организации
  • 1 Institute of Applied Mechanics, Russian Academy of Sciences, Leninsky prospekt, 31A, Moscow 117334, Russian Federation
  • 2 Institute of Surface Chemistry, National Academy of Sciences of Ukraine, Kiev 252028, Ukraine
  • 3 Russian Peoples' Friendship University, General Physics Department, ul.Ordjonikidze, 3, Moscow 117923, Russian Federation
  • 4 Wacker-Chemie GmbH, Werk Burghausen, Burghausen, Germany
Ключевые слова
-
Дата создания
19.10.2018
Дата изменения
19.10.2018
Постоянная ссылка
https://repository.rudn.ru/ru/records/article/record/509/