Investigation of the effect of boron substitution impurities in carbon nanotubes on the interaction of polymethyl methacrylate with borocarbon nanotubes
L.S. Elbakyan, I.V. Zaporotskova
Volgograd State University
DOI: 10.26456/pcascnn/2025.17.906
Original article
Abstract: An analysis of the influence of boron impurities on the adsorption activity of boron-modified carbon nanotubes with respect to methyl methacrylate have been done. Research on the adsorption of methyl methacrylate can contribute to understanding mechanisms of sorption and help in the development of new functional materials. To complete the picture, the effect of boron concentration (from ~16% to 50%) on the final properties of the composite has been studied in the framework of the study. To predict the possibility of creating a stable «polymer-nanotube» complex, a theoretical study was performed using the quantum chemical density functional theory. The results were compared with the previously obtained results of a study of pure carbon nanotubes with a structural unit of methyl methacrylate. It has been found that polymethyl methacrylate molecules were adsorbed on the surface of nanotubes with significantly higher energy (~45-50%) than on pure nanotubes. The results of calculations of the electronic structure and electrostatic potentials have shown that a significant redistribution of the electron density occurs during the interaction between borocarbon nanotube and the methyl methacrylate monomer. This is expressed in an increase in the positive charge on the boron atom and an increase in the negative charge on the carbonyl oxygen of the monomer, which indicates the emergence of a strong donor-acceptor and Coulomb attraction between them. As a result, the structure of a borocarbon nanotube complex with methyl methacrylate was modeled. Its stability is ensured by physical adsorption, accompanied by a significant Coulomb contribution. Thus, borocarbon nanotubes, being p-type semiconductors, can provide better control over the electrical conductivity of the composite and create new ways for use in flexible electronics and sensors. It is also possible to expect a significant increase in the tensile strength, modulus of elasticity and impact strength of the composite with the same degree of filling due to the effective load transfer from the polymer matrix to the reinforcing bunts.
Keywords: polymethyl methacrylate, borocarbon nanotubes, polymer nanocomposites, density functional theory, adsorption interaction, electrostatic potential
- Lusine S. Elbakyan – Ph. D., Docent, Forensic Examination and Physical Materials Science, Volgograd State University
- Irina V. Zaporotskova – Dr. Sc., Professor, Director, Institute of Priority Technologies, Volgograd State University
For citation:
Elbakyan L.S., Zaporotskova I.V. Issledovanie vliyaniya bornykh primesej zameshcheniya v uglerodnykh nanotrubkakh na protsess vzaimodejstviya polimetilmetakrilata s borouglerodnymi nanotrubkami [Investigation of the effect of boron substitution impurities in carbon nanotubes on the interaction of polymethyl methacrylate with borocarbon nanotubes], Fiziko-khimicheskie aspekty izucheniya klasterov, nanostruktur i nanomaterialov [Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials], 2025, issue 17, pp. 906-915. DOI: 10.26456/pcascnn/2025.17.906. ⎘
Full article (in Russian): download PDF file
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