Quantum mechanical approach in the mechanics of heterogeneous media

Authors

  • Yanovskiy Yu.G. Institute of Applied Mechanics, Russian Academy of Sciences, Moscow, Российская Федерация
  • Obraztsov I.F. Institute of Applied Mechanics, Russian Academy of Sciences, Moscow, Российская Федерация
  • Nikitina E.A. Institute of Applied Mechanics, Russian Academy of Sciences, Moscow, Российская Федерация

UDC

543.42

Abstract

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.

Acknowledgement

Работа выполнена при поддержке РФФИ Р2003ЮГ (№03-01-00694, 03-01-96537, 03-01-96551, 03-01-96602), ФЦП "Интеграция" (Б0102).

Author Infos

Yuriy G. Yanovskiy

д-р техн. наук, профессор, директор Института прикладной механики РАН

e-mail: iam@iam.ras.ru

Ivan F. Obraztsov

академик РАН, д-р физ.-мат. наук, профессор Института прикладной механики РАН

Ekaterina A. Nikitina

канд. хим. наук, ведущий научный сотрудник Института прикладной механики РАН

e-mail: nikitina.ekaterina@gmail.com

References

  1. Яновский Ю.Г., Згаевский В.Э. Иерархическое моделирование механического поведения и свойств гетерогенных сред // Физическая мезомеханика. 2001. Т. 4. № 3. С. 63-71.
  2. 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.
  3. 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.
  4. 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.
  5. 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.
  6. Stewart J.J.P. Optimization of parameters for semiempirical methods // J. Comp. Chem. 1989. Vol. 10. No 2. P. 209-220.
  7. Никитина Е. Computational modelling of surfaces and interfaces of nanoobjects // Механика композиционных материалов и конструкций. 2001. Т. 7. № 3. С. 288-310.

Issue

Pages

84-90

Submitted

2003-07-20

Published

2003-12-11

How to Cite

Yanovskiy Yu.G., Obraztsov I.F., Nikitina E.A. Quantum mechanical approach in the mechanics of heterogeneous media. Ecological Bulletin of Research Centers of the Black Sea Economic Cooperation, 2003, no. 1, pp. 84-90. (In Russian)