Computer simulation and study of the IR spectra of irradiated polymer materials

V. Z. Gabdrakipov, A. I. Kupchishin, A. I. Kupchishin, K. B. Tlebaev, V. A. Gyngazov

Research output: Contribution to journalConference article

Abstract

Within the framework of MDDP the calculations of IR spectra have been performed for the initial polyethylene terephthalate (PET) and its state with the cation which satisfactorily describing experimental data. The calculations were made using the MDDP (modified neglect of diatomic differential overlap), implemented in the program MOPAC 2012. A feature of the method is that the overlap integrals are replaced by the δ-function, single-site Coulomb and exchange integrals are calculated by atomic parameters Slater-Condon. In recent years the studies of the structure and physico-chemical properties of polyethylene terephthalate and composites made on it basis have got the intensive development. Comparison of calculations with experimental data gives their satisfactory agreement.

Original languageEnglish
Article number012038
JournalIOP Conference Series: Materials Science and Engineering
Volume110
Issue number1
DOIs
Publication statusPublished - 23 Feb 2016
Externally publishedYes
Event11th International Scientific Conference on Radiation-Thermal Effects and Processes in Inorganic Materials 2015, RTEP 2015 - Tomsk, Russian Federation
Duration: 31 Aug 201510 Sep 2015

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Polymers
Polyethylene Terephthalates
Polyethylene terephthalates
Computer simulation
Chemical properties
Cations
Positive ions
Composite materials

ASJC Scopus subject areas

  • Materials Science(all)
  • Engineering(all)

Cite this

Computer simulation and study of the IR spectra of irradiated polymer materials. / Gabdrakipov, V. Z.; Kupchishin, A. I.; Kupchishin, A. I.; Tlebaev, K. B.; Gyngazov, V. A.

In: IOP Conference Series: Materials Science and Engineering, Vol. 110, No. 1, 012038, 23.02.2016.

Research output: Contribution to journalConference article

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