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

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

doi:10.1088/1757-899x/110/1/012038

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.

Highlights

It is known that many physical and chemical properties of polymers, including optical, depend on the type and internal structure of the material, its energy characteristics, manufacturing conditions, the parameters of external loads, etc
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
It was believed that xenon ions in the first stage of passage knock out an electron from a macromolecule of polyethylene terephthalate that corresponds to PET with cation

Summary

Introduction

It is known that many physical and chemical properties of polymers, including optical, depend on the type and internal structure of the material, its energy characteristics, manufacturing conditions, the parameters of external loads, etc. 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. The basis for preparing these membranes is the irradiation polyethylene terephthalate films (thickness of 10 to 300 microns) by heavy ions (argon, xenon, Gold et al.) followed by etching and obtaining pores with diameter of 10 to 300 nm and with a density of 109 cm–2.

Results

Conclusion