Quantum mechanical approach in the mechanics of heterogeneous media
UDC
543.42Abstract
An application of a direct quantum mechanical approach for the study of mechanical characteristics of heterogeneous systems has been proposed. A microscopic aspect of the process of deformation caused by both mechanical stresses and the adsorption has been studied in the computational modeling in the framework of a cluster approach in which co-ordinate of-mechanochemical deformation approximation has been realized. The impact of the filler particle adsorption on the stress-strain characteristics of rubber, i.e., Young’s modulus, energy and force of deformation, and tensile strength at break, as well as on the internal friction in the heterogeneous system has been studied at the molecular level.
Funding information
Работа выполнена при поддержке РФФИ Р2003ЮГ (№03-01-00694, 03-01-96537, 03-01-96551, 03-01-96602), ФЦП "Интеграция" (Б0102).
References
- Яновский Ю.Г., Згаевский В.Э. Иерархическое моделирование механического поведения и свойств гетерогенных сред // Физическая мезомеханика. 2001. Т. 4. № 3. С. 63-71.
- Yushenko V.S., Ponomareva T.P., Shchukin E.D. Environmental influence on the mechanical strength of chemical bonds in solids-ab initio quantum calculations // J. Mat. Sci. 1992. Vol. 27. P. 1659-1662.
- Nikitina E., Malkin A., Yushenko V., Khavryutchenko V., Sheka E. Computational investigation of the influence of the environment on mechanical properties of the solids // Int. Jn. of Quant. Chem. 1995. Vol. 29. P. 161-173.
- Nikitina E., Barthel H. Quantum-chemical study on the mechanical behaviour of polydimethylsiloxane under deformation: interaction with fumed silica surfaces // Composite Interface. 2001. Vol. 8. № 3-4. P. 263-290.
- Nikitina E., Khavryutchenko V., Sheka E., Barthel H., Weis J. Deformation of Poly(dimethylsiloxane) Oligomers under Uniaxial Tension: Quantum Chemical View // J. Phys. Chem. A. 1999. Vol. 103. No 51. P. 11355-11365.
- Stewart J.J.P. Optimization of parameters for semiempirical methods // J. Comp. Chem. 1989. Vol. 10. No 2. P. 209-220.
- Никитина Е. Computational modelling of surfaces and interfaces of nanoobjects // Механика композиционных материалов и конструкций. 2001. Т. 7. № 3. С. 288-310.
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Copyright (c) 2003 Яновский Ю.Г., Образцов И.Ф., Никитина Е.А.
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