Carbon nanotubes modification with polyaniline: Revealing mechanism by mathematical modeling method

Abstract

The process of carboxylated carbon nanotubes (CNT) modification with polyaniline (PANI) has been studied by molecular dynamics methods. It is shown that the formation of dimers and phenazine oligomeric products takes place on the surface of CNT, after which desorption takes place, and the growth of macromolecular PANI chains occurs in the reaction mass bulk. Carboxylate groups have an orienting effect on the arrangement of PANI molecules in the formation of the modifying layer, therefore, the properties of synthesized composites are affected not only by the presence of functional groups on the CNT surface, but also by the degree of functionalization. An approach is proposed to determine the degree of preliminary functionalization of CNT by carboxylate groups, which ensures the formation of the uniform PANI coating and the highest electrical capacity and conductivity of the composites.

Original language	English
Title of host publication	Prospects of Fundamental Sciences Development, PFSD 2017 - Proceedings of the XIV International Conference of Students and Young Scientists
Editors	Anna Godymchuk, Liudmyla Rieznichenko
Publisher	American Institute of Physics Inc.
ISBN (Electronic)	9780735415874
DOIs	https://doi.org/10.1063/1.5009893
Publication status	Published - 3 Nov 2017
Externally published	Yes
Event	14th International Conference of Students and Young Scientists on Prospects of Fundamental Sciences Development, PFSD 2017 - Tomsk, Russian Federation Duration: 25 Apr 2017 → 28 Apr 2017

Publication series

Name	AIP Conference Proceedings
Volume	1899
ISSN (Print)	0094-243X
ISSN (Electronic)	1551-7616

Conference

Conference	14th International Conference of Students and Young Scientists on Prospects of Fundamental Sciences Development, PFSD 2017
Country	Russian Federation
City	Tomsk
Period	25.4.17 → 28.4.17

ASJC Scopus subject areas

Physics and Astronomy(all)

Access to Document

10.1063/1.5009893

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Rukhov, A., Dyachkova, T., Anosova, I., Tugolukov, E., Burakova, E., & Galunin, E. (2017). Carbon nanotubes modification with polyaniline: Revealing mechanism by mathematical modeling method. In A. Godymchuk, & L. Rieznichenko (Eds.), Prospects of Fundamental Sciences Development, PFSD 2017 - Proceedings of the XIV International Conference of Students and Young Scientists [060022] (AIP Conference Proceedings; Vol. 1899). American Institute of Physics Inc.. https://doi.org/10.1063/1.5009893

Carbon nanotubes modification with polyaniline : Revealing mechanism by mathematical modeling method. / Rukhov, Artem; Dyachkova, Tatyana; Anosova, Irina; Tugolukov, Evgeniy; Burakova, Elena; Galunin, Evgeniy.

Prospects of Fundamental Sciences Development, PFSD 2017 - Proceedings of the XIV International Conference of Students and Young Scientists. ed. / Anna Godymchuk; Liudmyla Rieznichenko. American Institute of Physics Inc., 2017. 060022 (AIP Conference Proceedings; Vol. 1899).

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

Rukhov, A, Dyachkova, T, Anosova, I, Tugolukov, E, Burakova, E & Galunin, E 2017, Carbon nanotubes modification with polyaniline: Revealing mechanism by mathematical modeling method. in A Godymchuk & L Rieznichenko (eds), Prospects of Fundamental Sciences Development, PFSD 2017 - Proceedings of the XIV International Conference of Students and Young Scientists., 060022, AIP Conference Proceedings, vol. 1899, American Institute of Physics Inc., 14th International Conference of Students and Young Scientists on Prospects of Fundamental Sciences Development, PFSD 2017, Tomsk, Russian Federation, 25.4.17. https://doi.org/10.1063/1.5009893

Rukhov A, Dyachkova T, Anosova I, Tugolukov E, Burakova E, Galunin E. Carbon nanotubes modification with polyaniline: Revealing mechanism by mathematical modeling method. In Godymchuk A, Rieznichenko L, editors, Prospects of Fundamental Sciences Development, PFSD 2017 - Proceedings of the XIV International Conference of Students and Young Scientists. American Institute of Physics Inc. 2017. 060022. (AIP Conference Proceedings). https://doi.org/10.1063/1.5009893

Rukhov, Artem ; Dyachkova, Tatyana ; Anosova, Irina ; Tugolukov, Evgeniy ; Burakova, Elena ; Galunin, Evgeniy. / Carbon nanotubes modification with polyaniline : Revealing mechanism by mathematical modeling method. Prospects of Fundamental Sciences Development, PFSD 2017 - Proceedings of the XIV International Conference of Students and Young Scientists. editor / Anna Godymchuk ; Liudmyla Rieznichenko. American Institute of Physics Inc., 2017. (AIP Conference Proceedings).

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abstract = "The process of carboxylated carbon nanotubes (CNT) modification with polyaniline (PANI) has been studied by molecular dynamics methods. It is shown that the formation of dimers and phenazine oligomeric products takes place on the surface of CNT, after which desorption takes place, and the growth of macromolecular PANI chains occurs in the reaction mass bulk. Carboxylate groups have an orienting effect on the arrangement of PANI molecules in the formation of the modifying layer, therefore, the properties of synthesized composites are affected not only by the presence of functional groups on the CNT surface, but also by the degree of functionalization. An approach is proposed to determine the degree of preliminary functionalization of CNT by carboxylate groups, which ensures the formation of the uniform PANI coating and the highest electrical capacity and conductivity of the composites.",

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AB - The process of carboxylated carbon nanotubes (CNT) modification with polyaniline (PANI) has been studied by molecular dynamics methods. It is shown that the formation of dimers and phenazine oligomeric products takes place on the surface of CNT, after which desorption takes place, and the growth of macromolecular PANI chains occurs in the reaction mass bulk. Carboxylate groups have an orienting effect on the arrangement of PANI molecules in the formation of the modifying layer, therefore, the properties of synthesized composites are affected not only by the presence of functional groups on the CNT surface, but also by the degree of functionalization. An approach is proposed to determine the degree of preliminary functionalization of CNT by carboxylate groups, which ensures the formation of the uniform PANI coating and the highest electrical capacity and conductivity of the composites.

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