Mechanism for creating a composite based on polypropylene modified with carbon nanotubes of various layer degree

Conductive polymers represent an interesting and promising class of materials with unique properties. They have good electrical conductivity, which makes them suitable for various applications in electronics. Conductive polymers are used in the production of organic light-emitting diodes, solar cells, transistors and sensors. Due to their sensitivity to environmental changes, conductive polymers can be used in various sensors, including gas and biosensors. Conductive polymers can be used to create antistatic coatings, which is especially important in electronics and manufacturing, in batteries, supercapacitors and other electrochemical systems. Due to their lightness and flexibility, conductive polymers open up new possibilities for the development of flexible and wearable electronics.

Currently, research is quite widespread on the creation of new polymer materials, which are obtained by modifying known polymers with various fillers, including nanomaterials. One of the well-known nanomaterials is carbon nanotubes. The existing applications of nanotubes are almost limitless.

In this paper, the well-known polymer polypropylene and carbon nanotubes are chosen as the main objects of study. The inclusion of conductive fillers in polypropylene will allow them to be used for many advanced electronics applications.

The work investigates the processes of interaction of single- and double-layered carbon nanotubes with a polypropylene monomer, as well as with its fragment. The structural features, the electron-energy structure of a polypropylene-based nanocomposite doped with carbon nanotubes, as well as the study of the mechanisms of interaction between CNTs and polypropylene fragments are investigated using the theory of density functional. The electron-energy structure of complexes formed by single- and double-layered carbon nanotubes and a fragment of polypropylene is analyzed. It has been established that the resulting composite material based on polypropylene will have conductive properties.

1. Shevchenko V.G. Fundamentals of physics of polymer composite materials. Moscow: MGU im. M.V. Lomonosova; 2010. 99 p. (In Russ.)

2. Mai Y.-W., Yu Zh.-Zh. (eds.). Polymer nanocomposites. Woodhead Publishing; 2006. 608 p. (Russ. transl. from: Polimernye nanokompozity. Moscow: Tekhnosfera; 2011. 688 p.)

3. Stern T., Marom G. Failure mechanisms and strength of polymer nanocomposites: A brief review. Journal of Composites Science. 2024; 8(10): 395. https://doi.org/10.3390/jcs8100395

4. Lu D., Huo Y., Jiang Zh., Zhong J. Carbon nanotube polymer nanocomposites coated aggregate enabled highly conductive concrete for structural health monitoring. Carbon. 2023; 206(1): 340–350. https://doi.org/10.1016/j.carbon.2023.02.043

5. Rathinavel S., Priyadharshini K., Panda Dh. A review on carbon nanotube: An overview of synthesis, properties, functionalization, characterization, and the application. Materials Science and Engineering: B. 2021; 268(3): 115095. https://doi.org/10.1016/j.mseb.2021.115095

6. Fenta E.W., Mebratie B.A. Advancements in carbon nanotube-polymer composites: Enhancing properties and applications through advanced manufacturing techniques. Heliyon. 2024; 10(1): e36490. https://doi.org/10.1016/j.heliyon.2024.e36490

7. Maghimaa M., Sagadevan S., Boojhana E., Is F., Lett J.A., Moharana Sr., Garg S., Al-Anber M.A. Enhancing biocompatibility and functionality: Carbon nanotube-polymer nanocomposites for improved biomedical applications. Journal of Drug Delivery Science and Technology. 2024; 99(8): 105958. https://doi.org/10.1016/j.jddst.2024.105958

8. Spitalsky Zd., Tasis D., Papagelis K., Galiotis C. Carbon nanotube–polymer composites: Chemistry, processing, mechanical and electrical properties. Progress in Polymer Science. 2010; 35(3): 357–401. https://doi.org/10.1016/j.progpolymsci.2009.09.003

9. Soni S.K., Thomas B., Thomas Sh.B., Tile Pr.S., Sakharwade S.G. Carbon nanotubes as exceptional nanofillers in polymer and polymer/fibernanocomposites: An extensive review. Materials Today Communications. 2023; 37: 107358 https://doi.org/10.1016/j.mtcomm.2023.107358

10. Kil T., Jin D.W., Yang B., Lee H.K. A comprehensive micromechanical and experimental study of the electrical conductivity of polymeric composites incorporating carbon nanotube and carbon fiber. Composite Structures. 2021; 268(6): 114002. https://doi.org/10.1016/j.compstruct.2021.114002

11. Kim G.M., Yang B.J., Cho K.J., Kim E.M., Lee H.K. Influences of CNT dispersion and pore characteristics on the electrical performance of cementitious composites. Composite Structures. 2017; 164: 32–42. https://doi.org/10.1016/j.compstruct.2016.12.049

12. Nicholas P. Cheremisinoff condensed encyclopedia of polymer engineering terms book. Boston: Butterworth-Heinemann; 2001. 362 p.

13. Greene J.P. Greene automotive plastics and composites: materials and processing. William Andrew; 2021. 392 p.

14. Campo E.A. Selection of polymeric materials: How to select design properties from different standards. William Andrew; 2008. 350 p.

15. D'yachkov P.N. Carbon nanotubes: structure, properties, applications. Moscow: Binom. Laboratoriya znanii; 2005. 196 p. (In Russ.)

16. Zaporotskova I.V. Carbon and non-carbon nanomaterials and composite structures based on them: structure and electronic properties. Volgograd: VoLGU; 2009. 490 p. (In Russ)

17. Eletski A.V. Carbon nanotubes. Uspekhi fizicheskikh nauk. 1997; 167(9): 945–972. (In Russ.). https://doi.org/10.3367/UFNr.0167.199709b.0945

18. D׳yachkov P.N. Electronic properties and applications of nanotubes. Moscow: Binom. Laboratoriya znanii; 2010. 490 p. (In Russ.)

19. Eletskii A.V. Sorption properties of carbon nanostructures. Uspekhi fizicheskikh nauk. 2004; 174(11): 1191–1231. (In Russ.). https://doi.org/10.3367/UFNr.0174.200411c.1191

20. Elbakyan L., Zaporotskova I., Hayrapetyan D. Nanocomposite material based on polyvinyl alcohol modified with carbon nanotubes: Mechanism of formation and electronic energy structure. Journal of Composites Science. 2024; 8(2): 54. https://doi.org/10.3390/jcs8020054

21. Tsuneda T. Electronic motion: Density functional theory (DFT). In: Ideas of quantum chemistry. Elsevier; 2007. P. 567–614. https://doi.org/10.1016/b978-044452227-6/50012-0

22. Hopmann K.H., Himo F. Quantum chemical modeling of enzymatic reactions—applications to epoxide-transforming enzymes. Comprehensive Natural Products II. 2010; 8: 719–747. https://doi.org/10.1016/b978-008045382-8.00160-x

23. Frisch M.J., Trucks G.W., Schlegel H.B., Scuseria G.E., Robb M.A., Cheeseman J.R., et al. Gaussian 09, Revision A.01. Gaussian, Inc., Wallingford; 2009.

24. Elbakyan L.S. Quantum chemical calculations using the Gaussian software package and the Gaussview graphics editor. Volgograd: VolGU; 2022. 81 p. (In Russ.)