Abstract:Background and Objectives: Today, conductive polymers are one of the most dynamically developing fields of materials science, combining chemistry, physics and nanotechnology. Conductive polymers are particularly in demand in the fields of flexible electronics, energy, and biomedicine. In this regard, there has been a sharp increase in interest in polymer nanocomposites based on carbon nanotubes due to their unique combination of properties unattainable by traditional polymers. The new materials will be able to combine high conductivity with lightness and biocompatibility. This will create new opportunities for innovative technologies. In this work, the well-known polymer polyvinylpyrrolidone and carbon nanotubes are selected as the main objects. A theoretical study has been conducted on the possibility of creating the stable complex “Polymer – Carbon nanotubes”. Materials and Methods: In this paper, the quantum chemical method of density functional theory is used to study the structural features, interaction mechanisms, and electron-energy structure of a polyvinylpyrrolidone-based nanocomposite doped with carbon nanotubes. A hybrid approximation method, namely the B3LYP method, was chosen to study the system. The calculations were performed using a valence-split 3-21G type basic set. Results: The effect of CNT layering on the adsorption interaction of a complex consisting of a fragment of a polyvinylpyrrolidone polymer and a molecular cluster of a carbon nanotube has been studied. For this purpose, single- and double-walled carbon nanotubes were used. The analysis of maps of electrostatic potentials and charge distributions in the considered systems has made it possible to explain the mechanism of interaction between the components of polymer composites for the selected polymer and nanotubes. Next, the electron-energy structure of the obtained polymer nanocomposites has been analyzed. Based on the data obtained, a conclusion has been made about the conductive properties of the resulting complex. Conclusion: The results obtained demonstrate the prospects of using carbon nanotubes for targeted modification of the electrophysical properties of polymer matrices and the creation of functional nanocomposite materials with specified conductive characteristics.
Keywords:polyvinylpyrrolidone, single- and double-walled carbon nanotubes, method of Density Functional Theory (DFT), adsorption interaction, electron-energy structure, polymer nanocomposites, conductive properties.
Fulltext:
PDF file (975 kB)