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<p>In this study, radiation-functionalized low-density polyethylene (LDPE) nanocomposites containing multi-walled carbon nanotubes (MWCNTs) were examined under absorbed doses ranging from 0.1 to 4.72 MGy. The thermophysical and mechanical properties, as well as the Raman spectra, of these composites were studied. An increase in the absorbed dose of electron irradiation, from 0.05 to 4.72 MGy, resulted in complex transformations of the intramolecular structure, due to the mechanochemical effect of macrochain destruction and cross-linking in crystalline and amorphous regions. Quantum chemical calculations were performed to optimize the geometry, infrared absorption spectra, combinational scattering, charge distribution, molecular orbital shapes, and localization of energy levels within the electron forbidden zone. The electron transition configurations for the PE chain (C<sub>9</sub>H<sub>20</sub>) were also optimized. It was established that the C<sub>9</sub>H<sub>20</sub> molecule is linear with a trans conformation. Single bonds between carbon and hydrogen atoms form σ-type molecular orbitals. The frequencies of the calculated vibrational spectra best agree in the range of deformation vibrations.</p>

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Radiation Functionalization of Thermal and Mechanical Properties of Polyethylene Composites with Multi-Walled Carbon Nanotube

  • 期刊论文

  • 发表日期：

    2026年7月7日

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  • Tatiana M. Pinchuk-Rugal,
  • Andrii I. Misiura,
  • Oksana P. Dmytrenko,
  • Mykola P. Kulish,
  • Andriy I. Momot,
  • Olena L. Pavlenko,
  • Maksim A. Alieksandrov,
  • Oleksandr F. Kolomys,
  • Oleksii V. Melnychenko,
  • Yurii A. Onanko,
  • Yevgen P. Mamunya,
  • Andrii M. Pylypenko

摘要

In this study, radiation-functionalized low-density polyethylene (LDPE) nanocomposites containing multi-walled carbon nanotubes (MWCNTs) were examined under absorbed doses ranging from 0.1 to 4.72 MGy. The thermophysical and mechanical properties, as well as the Raman spectra, of these composites were studied. An increase in the absorbed dose of electron irradiation, from 0.05 to 4.72 MGy, resulted in complex transformations of the intramolecular structure, due to the mechanochemical effect of macrochain destruction and cross-linking in crystalline and amorphous regions. Quantum chemical calculations were performed to optimize the geometry, infrared absorption spectra, combinational scattering, charge distribution, molecular orbital shapes, and localization of energy levels within the electron forbidden zone. The electron transition configurations for the PE chain (C9H20) were also optimized. It was established that the C9H20 molecule is linear with a trans conformation. Single bonds between carbon and hydrogen atoms form σ-type molecular orbitals. The frequencies of the calculated vibrational spectra best agree in the range of deformation vibrations.